HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=90",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=88",
"results": [
{
"id": "mp-29816",
"created_at": "2022-09-04T14:48:03.422482Z",
"structure_string": "Ag8 Hg4 O8\n1.0\n6.388982 0.000000 0.000000\n0.000000 6.388982 0.000000\n0.000000 0.000000 8.476899\nAg Hg O\n8 4 8\ndirect\n0.498645 0.744819 0.627699 Ag\n0.998645 0.755181 0.622301 Ag\n0.244819 0.001355 0.877699 Ag\n0.755181 0.998645 0.377699 Ag\n0.255181 0.501355 0.872301 Ag\n0.001355 0.244819 0.122301 Ag\n0.501355 0.255181 0.127699 Ag\n0.744819 0.498645 0.372301 Ag\n0.217843 0.217843 0.500000 Hg\n0.282157 0.717843 0.250000 Hg\n0.717843 0.282157 0.750000 Hg\n0.782157 0.782157 0.000000 Hg\n0.247776 0.626896 0.485426 O\n0.752224 0.373104 0.985426 O\n0.626896 0.247776 0.514574 O\n0.126896 0.252224 0.735426 O\n0.747776 0.873104 0.764574 O\n0.373104 0.752224 0.014574 O\n0.873104 0.747776 0.235426 O\n0.252224 0.126896 0.264574 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"Hg",
"O"
],
"chemical_system": "Ag-Hg-O",
"density": 8.606011099164833,
"density_atomic": 0.05780024214476802,
"volume": 346.01931164764795,
"volume_molar": 10.418885002102217,
"formula_full": "Ag8 Hg4 O8",
"formula_reduced": "Ag2HgO2",
"formula_anonymous": "AB2C2",
"energy": -72.65282191,
"energy_per_atom": -3.6326410955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.15682191,
"band_gap": 0.4102999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.338000Z",
"spacegroup": 96
},
{
"id": "mp-1203252",
"created_at": "2022-09-04T14:43:58.669022Z",
"structure_string": "Ag8 I4 O20\n1.0\n5.994747 0.000000 0.000000\n0.000000 8.027549 0.000000\n-5.003221 0.000000 9.670109\nAg I O\n8 4 20\ndirect\n0.458751 0.137598 0.856669 Ag\n0.458751 0.362402 0.356669 Ag\n0.541249 0.862402 0.143331 Ag\n0.541249 0.637598 0.643331 Ag\n0.259341 0.587512 0.830046 Ag\n0.259341 0.912488 0.330046 Ag\n0.740659 0.412488 0.169954 Ag\n0.740659 0.087512 0.669954 Ag\n0.878524 0.814780 0.961903 I\n0.878524 0.685220 0.461903 I\n0.121476 0.185220 0.038097 I\n0.121476 0.314780 0.538097 I\n0.154755 0.734807 0.113691 O\n0.154755 0.765193 0.613691 O\n0.845245 0.265193 0.886309 O\n0.845245 0.234807 0.386309 O\n0.908653 0.659055 0.840695 O\n0.908653 0.840945 0.340695 O\n0.091347 0.340945 0.159305 O\n0.091347 0.159055 0.659305 O\n0.643300 0.702806 0.005159 O\n0.643300 0.797194 0.505159 O\n0.356700 0.297194 0.994841 O\n0.356700 0.202806 0.494841 O\n0.610688 0.915552 0.800561 O\n0.610688 0.584448 0.300561 O\n0.389312 0.084448 0.199439 O\n0.389312 0.415552 0.699439 O\n0.871498 0.020193 0.068266 O\n0.871498 0.479807 0.568266 O\n0.128502 0.979807 0.931734 O\n0.128502 0.520193 0.431734 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 6.032430181169679,
"density_atomic": 0.06876457841022214,
"volume": 465.35586692760216,
"volume_molar": 8.757620419155778,
"formula_full": "Ag8 I4 O20",
"formula_reduced": "Ag2IO5",
"formula_anonymous": "AB2C5",
"energy": -144.47845962,
"energy_per_atom": -4.514951863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.73845962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5038691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.428000Z",
"spacegroup": 14
},
{
"id": "mp-27384",
"created_at": "2022-09-04T14:39:16.973932Z",
"structure_string": "Ag8 I8 O24\n1.0\n5.897216 0.000000 0.000000\n0.000000 7.260605 0.000000\n0.000000 0.000000 15.511621\nAg I O\n8 8 24\ndirect\n0.001043 0.605781 0.702631 Ag\n0.501043 0.394219 0.297369 Ag\n0.001043 0.394219 0.202631 Ag\n0.501043 0.605781 0.797369 Ag\n0.993593 0.130951 0.705865 Ag\n0.493593 0.869049 0.294135 Ag\n0.993593 0.869049 0.205865 Ag\n0.493593 0.130951 0.794135 Ag\n0.600104 0.869434 0.589253 I\n0.100104 0.130566 0.410747 I\n0.600104 0.130566 0.089253 I\n0.100104 0.869434 0.910747 I\n0.514715 0.364115 0.590243 I\n0.014715 0.635885 0.409757 I\n0.514715 0.635885 0.090243 I\n0.014715 0.364115 0.909757 I\n0.169008 0.373906 0.804903 O\n0.669008 0.626094 0.195097 O\n0.169008 0.626094 0.304903 O\n0.669008 0.373906 0.695097 O\n0.144103 0.864428 0.792919 O\n0.644103 0.135572 0.207081 O\n0.144103 0.135572 0.292919 O\n0.644103 0.864428 0.707081 O\n0.294663 0.063087 0.933206 O\n0.794663 0.936913 0.066794 O\n0.294663 0.936913 0.433206 O\n0.794663 0.063087 0.566794 O\n0.829629 0.167758 0.880517 O\n0.329629 0.832242 0.119483 O\n0.829629 0.832242 0.380517 O\n0.329629 0.167758 0.619483 O\n0.320862 0.560157 0.608140 O\n0.820862 0.439843 0.391860 O\n0.320862 0.439843 0.108140 O\n0.820862 0.560157 0.891860 O\n0.795881 0.675695 0.564562 O\n0.295881 0.324305 0.435438 O\n0.795881 0.324305 0.064562 O\n0.295881 0.675695 0.935438 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 5.655834880740222,
"density_atomic": 0.060225853141990755,
"volume": 664.1665981168334,
"volume_molar": 9.999261854874801,
"formula_full": "Ag8 I8 O24",
"formula_reduced": "AgIO3",
"formula_anonymous": "ABC3",
"energy": -182.20941308,
"energy_per_atom": -4.555235327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.72141308,
"band_gap": 2.4375,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.249000Z",
"spacegroup": 29
},
{
"id": "mp-1202188",
"created_at": "2022-09-04T14:45:10.737437Z",
"structure_string": "Ag8 I8 O24\n1.0\n5.912283 0.000000 0.000000\n0.000000 6.298869 0.000000\n0.000000 0.000000 17.396202\nAg I O\n8 8 24\ndirect\n0.516597 0.287281 0.539932 Ag\n0.483403 0.787281 0.960068 Ag\n0.983403 0.712719 0.039932 Ag\n0.016597 0.212719 0.460068 Ag\n0.483403 0.712719 0.460068 Ag\n0.516597 0.212719 0.039932 Ag\n0.016597 0.287281 0.960068 Ag\n0.983403 0.787281 0.539932 Ag\n0.013521 0.309530 0.661040 I\n0.986479 0.809530 0.838960 I\n0.486479 0.690470 0.161040 I\n0.513521 0.190470 0.338960 I\n0.986479 0.690470 0.338960 I\n0.013521 0.190470 0.161040 I\n0.513521 0.309530 0.838960 I\n0.486479 0.809530 0.661040 I\n0.142918 0.403881 0.569472 O\n0.857082 0.903881 0.930528 O\n0.357082 0.596119 0.069472 O\n0.642918 0.096119 0.430528 O\n0.857082 0.596119 0.430528 O\n0.142918 0.096119 0.069472 O\n0.642918 0.403881 0.930528 O\n0.357082 0.903881 0.569472 O\n0.244483 0.158541 0.705246 O\n0.755517 0.658541 0.794754 O\n0.255517 0.841459 0.205246 O\n0.744483 0.341459 0.294754 O\n0.755517 0.841459 0.294754 O\n0.244483 0.341459 0.205246 O\n0.744483 0.158541 0.794754 O\n0.255517 0.658541 0.705246 O\n0.842478 0.098537 0.613667 O\n0.157522 0.598537 0.886333 O\n0.657522 0.901463 0.113667 O\n0.342478 0.401463 0.386333 O\n0.157522 0.901463 0.386333 O\n0.842478 0.401463 0.113667 O\n0.342478 0.098537 0.886333 O\n0.657522 0.598537 0.613667 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 5.79831119606354,
"density_atomic": 0.061743004512886335,
"volume": 647.8466721141118,
"volume_molar": 9.753559625921868,
"formula_full": "Ag8 I8 O24",
"formula_reduced": "AgIO3",
"formula_anonymous": "ABC3",
"energy": -181.77168308,
"energy_per_atom": -4.544292077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.28368308,
"band_gap": 1.8069,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.070000Z",
"spacegroup": 61
},
{
"id": "mp-1205258",
"created_at": "2022-09-04T14:47:02.908542Z",
"structure_string": "Ag8 Mo12 O48\n1.0\n7.754192 0.000000 0.000000\n0.000000 9.278232 0.000000\n0.000000 0.000000 13.872029\nAg Mo O\n8 12 48\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.946091 0.803270 Ag\n0.750000 0.553909 0.303270 Ag\n0.250000 0.053909 0.196730 Ag\n0.250000 0.446091 0.696730 Ag\n0.001606 0.620852 0.899479 Mo\n0.498394 0.879148 0.399479 Mo\n0.501606 0.379148 0.100521 Mo\n0.998394 0.120852 0.600521 Mo\n0.998394 0.379148 0.100521 Mo\n0.501606 0.120852 0.600521 Mo\n0.498394 0.620852 0.899479 Mo\n0.001606 0.879148 0.399479 Mo\n0.750000 0.333914 0.902986 Mo\n0.750000 0.166086 0.402986 Mo\n0.250000 0.666086 0.097014 Mo\n0.250000 0.833914 0.597014 Mo\n0.014777 0.609685 0.060018 O\n0.485223 0.890315 0.560018 O\n0.514777 0.390315 0.939982 O\n0.985223 0.109685 0.439982 O\n0.985223 0.390315 0.939982 O\n0.514777 0.109685 0.439982 O\n0.485223 0.609685 0.060018 O\n0.014777 0.890315 0.560018 O\n0.035827 0.572140 0.779425 O\n0.464173 0.927860 0.279425 O\n0.535827 0.427860 0.220575 O\n0.964173 0.072140 0.720575 O\n0.964173 0.427860 0.220575 O\n0.535827 0.072140 0.720575 O\n0.464173 0.572140 0.779425 O\n0.035827 0.927860 0.279425 O\n0.958901 0.810025 0.896937 O\n0.541099 0.689975 0.396937 O\n0.458901 0.189975 0.103063 O\n0.041099 0.310025 0.603063 O\n0.041099 0.189975 0.103063 O\n0.458901 0.310025 0.603063 O\n0.541099 0.810025 0.896937 O\n0.958901 0.689975 0.396937 O\n0.750000 0.575573 0.908965 O\n0.750000 0.924427 0.408965 O\n0.250000 0.424427 0.091035 O\n0.250000 0.075573 0.591035 O\n0.750000 0.344996 0.779339 O\n0.750000 0.155004 0.279339 O\n0.250000 0.655004 0.220661 O\n0.250000 0.844996 0.720661 O\n0.250000 0.626580 0.930705 O\n0.250000 0.873420 0.430705 O\n0.750000 0.373420 0.069295 O\n0.750000 0.126580 0.569295 O\n0.750000 0.143654 0.929428 O\n0.750000 0.356346 0.429428 O\n0.250000 0.856346 0.070572 O\n0.250000 0.643654 0.570572 O\n0.250000 0.211572 0.851945 O\n0.250000 0.288428 0.351945 O\n0.750000 0.788428 0.148055 O\n0.750000 0.711572 0.648055 O\n0.250000 0.098912 0.899839 O\n0.250000 0.401088 0.399839 O\n0.750000 0.901088 0.100161 O\n0.750000 0.598912 0.600161 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 4.629085242129484,
"density_atomic": 0.06813451151582008,
"volume": 998.0257946695804,
"volume_molar": 8.838605614133927,
"formula_full": "Ag8 Mo12 O48",
"formula_reduced": "Ag2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -466.41987472,
"energy_per_atom": -6.8591158047058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.26787472,
"band_gap": 0.9809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.380000Z",
"spacegroup": 62
},
{
"id": "mp-556429",
"created_at": "2022-09-04T14:43:14.314004Z",
"structure_string": "Ag8 Mo12 Se4 O48\n1.0\n11.267938 0.000000 0.000000\n0.000000 7.502153 0.000000\n0.000000 4.181759 12.680451\nAg Mo Se O\n8 12 4 48\ndirect\n0.071361 0.256266 0.180808 Ag\n0.928639 0.743734 0.819192 Ag\n0.601125 0.784576 0.810034 Ag\n0.398875 0.215424 0.189966 Ag\n0.428639 0.256266 0.680808 Ag\n0.101125 0.215424 0.689966 Ag\n0.898875 0.784576 0.310034 Ag\n0.571361 0.743734 0.319192 Ag\n0.752277 0.797497 0.057156 Mo\n0.917442 0.209159 0.941774 Mo\n0.582558 0.209159 0.441774 Mo\n0.247723 0.202503 0.942844 Mo\n0.917486 0.203668 0.430718 Mo\n0.082514 0.796332 0.569282 Mo\n0.417486 0.796332 0.069282 Mo\n0.747723 0.797497 0.557156 Mo\n0.417442 0.790841 0.558226 Mo\n0.252277 0.202503 0.442844 Mo\n0.582514 0.203668 0.930718 Mo\n0.082558 0.790841 0.058226 Mo\n0.807541 0.149340 0.692061 Se\n0.192459 0.850660 0.307939 Se\n0.692459 0.149340 0.192061 Se\n0.307541 0.850660 0.807939 Se\n0.415995 0.862683 0.185330 O\n0.417405 0.133568 0.966840 O\n0.404607 0.912940 0.700964 O\n0.748418 0.122979 0.463580 O\n0.082595 0.133568 0.466840 O\n0.269265 0.078809 0.808505 O\n0.917265 0.425304 0.843549 O\n0.914114 0.212178 0.592825 O\n0.745220 0.584142 0.654798 O\n0.414114 0.787822 0.907175 O\n0.585886 0.212178 0.092825 O\n0.230735 0.078809 0.308505 O\n0.417265 0.574696 0.656451 O\n0.735398 0.734513 0.440803 O\n0.730735 0.921191 0.191495 O\n0.426581 0.721058 0.445192 O\n0.082735 0.574696 0.156451 O\n0.751582 0.122979 0.963580 O\n0.904607 0.087060 0.799036 O\n0.084005 0.862683 0.685330 O\n0.235398 0.265487 0.059197 O\n0.264602 0.265487 0.559197 O\n0.917405 0.866432 0.533160 O\n0.582735 0.425304 0.343549 O\n0.915618 0.445732 0.380353 O\n0.764602 0.734513 0.940803 O\n0.254780 0.415858 0.345202 O\n0.248418 0.877021 0.036420 O\n0.419527 0.113704 0.445600 O\n0.245220 0.415858 0.845202 O\n0.415618 0.554268 0.119647 O\n0.251582 0.877021 0.536420 O\n0.084382 0.554268 0.619647 O\n0.085886 0.787822 0.407175 O\n0.073419 0.721058 0.945192 O\n0.595393 0.087060 0.299036 O\n0.919527 0.886296 0.054400 O\n0.754780 0.584142 0.154798 O\n0.926581 0.278942 0.054808 O\n0.584005 0.137317 0.814670 O\n0.080473 0.113704 0.945600 O\n0.582595 0.866432 0.033160 O\n0.095393 0.912940 0.200964 O\n0.584382 0.445732 0.880353 O\n0.580473 0.886296 0.554400 O\n0.915995 0.137317 0.314670 O\n0.573419 0.278942 0.554808 O\n0.769265 0.921191 0.691495 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ag",
"Mo",
"Se",
"O"
],
"chemical_system": "Ag-Mo-O-Se",
"density": 4.799219392858115,
"density_atomic": 0.06716877542245067,
"volume": 1071.926643699604,
"volume_molar": 8.96568490660192,
"formula_full": "Ag8 Mo12 Se4 O48",
"formula_reduced": "Ag2Mo3SeO12",
"formula_anonymous": "AB2C3D12",
"energy": -515.93653373,
"energy_per_atom": -7.165785190694444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.53653373,
"band_gap": 1.5519,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.819000Z",
"spacegroup": 14
},
{
"id": "mp-560276",
"created_at": "2022-09-04T14:43:54.396859Z",
"structure_string": "Ag8 Mo8 O28\n1.0\n13.398143 0.000000 0.000000\n0.000000 6.197475 0.000000\n0.000000 2.805873 7.581666\nAg Mo O\n8 8 28\ndirect\n0.227571 0.922226 0.527676 Ag\n0.095440 0.457063 0.407973 Ag\n0.772429 0.077774 0.472324 Ag\n0.272429 0.922226 0.027676 Ag\n0.904560 0.542937 0.592027 Ag\n0.404560 0.457063 0.907973 Ag\n0.595440 0.542937 0.092027 Ag\n0.727571 0.077774 0.972324 Ag\n0.995046 0.969614 0.802796 Mo\n0.504954 0.969614 0.302796 Mo\n0.121482 0.477879 0.898052 Mo\n0.495046 0.030386 0.697204 Mo\n0.878518 0.522121 0.101948 Mo\n0.378518 0.477879 0.398052 Mo\n0.004954 0.030386 0.197204 Mo\n0.621482 0.522121 0.601948 Mo\n0.139203 0.754206 0.930330 O\n0.428694 0.057864 0.112515 O\n0.123052 0.561612 0.663354 O\n0.042969 0.351758 0.154391 O\n0.071306 0.057864 0.612515 O\n0.735703 0.670351 0.534325 O\n0.956516 0.821309 0.081873 O\n0.120735 0.892893 0.274140 O\n0.264297 0.329649 0.465675 O\n0.543484 0.821309 0.581873 O\n0.376948 0.561612 0.163354 O\n0.379265 0.892893 0.774140 O\n0.620735 0.107107 0.225860 O\n0.860797 0.245794 0.069670 O\n0.235703 0.329649 0.965675 O\n0.456516 0.178691 0.418127 O\n0.876948 0.438388 0.336646 O\n0.928694 0.942136 0.387485 O\n0.571306 0.942136 0.887485 O\n0.360797 0.754206 0.430330 O\n0.623052 0.438388 0.836646 O\n0.542969 0.648242 0.345609 O\n0.639203 0.245794 0.569670 O\n0.043484 0.178691 0.918127 O\n0.764297 0.670351 0.034325 O\n0.457031 0.351758 0.654391 O\n0.957031 0.648242 0.845609 O\n0.879265 0.107107 0.725860 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.482320077047615,
"density_atomic": 0.06989218791906845,
"volume": 629.5410304074288,
"volume_molar": 8.616328862065856,
"formula_full": "Ag8 Mo8 O28",
"formula_reduced": "Ag2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -314.33924928,
"energy_per_atom": -7.144073847272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.48724928,
"band_gap": 1.8834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.533000Z",
"spacegroup": 14
},
{
"id": "mp-14029",
"created_at": "2022-09-04T14:47:36.483036Z",
"structure_string": "Ag8 Mo8 P8 O48\n1.0\n12.200895 0.000000 0.000000\n0.000000 6.435992 0.000000\n0.000000 5.782179 12.308068\nAg Mo P O\n8 8 8 48\ndirect\n0.801728 0.126513 0.854741 Ag\n0.301728 0.873487 0.645259 Ag\n0.198272 0.873487 0.145259 Ag\n0.698272 0.126513 0.354741 Ag\n0.710209 0.561384 0.877442 Ag\n0.210209 0.438616 0.622558 Ag\n0.289791 0.438616 0.122558 Ag\n0.789791 0.561384 0.377442 Ag\n0.898061 0.644904 0.613254 Mo\n0.398061 0.355096 0.886746 Mo\n0.101939 0.355096 0.386746 Mo\n0.601939 0.644904 0.113254 Mo\n0.600199 0.125125 0.629302 Mo\n0.100199 0.874875 0.870698 Mo\n0.399801 0.874875 0.370698 Mo\n0.899801 0.125125 0.129302 Mo\n0.960726 0.134588 0.623515 P\n0.460726 0.865412 0.876485 P\n0.039274 0.865412 0.376485 P\n0.539274 0.134588 0.123515 P\n0.614800 0.689777 0.561935 P\n0.114800 0.310223 0.938065 P\n0.385200 0.310223 0.438065 P\n0.885200 0.689777 0.061935 P\n0.834610 0.538952 0.742554 O\n0.334610 0.461048 0.757446 O\n0.165390 0.461048 0.257446 O\n0.665390 0.538952 0.242554 O\n0.537226 0.395250 0.857424 O\n0.037226 0.604750 0.642576 O\n0.462774 0.604750 0.142576 O\n0.962774 0.395250 0.357424 O\n0.702676 0.064468 0.728116 O\n0.202676 0.935532 0.771884 O\n0.297324 0.935532 0.271884 O\n0.797324 0.064468 0.228116 O\n0.672362 0.224563 0.505262 O\n0.172362 0.775437 0.994738 O\n0.327638 0.775437 0.494738 O\n0.827638 0.224563 0.005262 O\n0.570480 0.790736 0.937843 O\n0.737880 0.693982 0.533500 O\n0.070480 0.209264 0.562157 O\n0.929520 0.790736 0.437843 O\n0.978202 0.009814 0.746641 O\n0.478202 0.990186 0.753359 O\n0.021798 0.990186 0.253359 O\n0.521798 0.009814 0.246641 O\n0.569988 0.441052 0.618319 O\n0.069988 0.558948 0.881681 O\n0.430012 0.558948 0.381681 O\n0.930012 0.441052 0.118319 O\n0.596313 0.798327 0.643265 O\n0.096313 0.201673 0.856735 O\n0.403687 0.201673 0.356735 O\n0.903687 0.798327 0.143265 O\n0.605416 0.975619 0.084569 O\n0.105416 0.024381 0.415431 O\n0.394584 0.024381 0.915431 O\n0.894584 0.975619 0.584569 O\n0.614573 0.348135 0.095917 O\n0.114573 0.651865 0.404083 O\n0.385427 0.651865 0.904083 O\n0.885427 0.348135 0.595917 O\n0.554230 0.830199 0.454713 O\n0.054230 0.169801 0.045287 O\n0.445770 0.169801 0.545287 O\n0.945770 0.830199 0.954713 O\n0.762120 0.693982 0.033500 O\n0.262120 0.306018 0.466500 O\n0.237880 0.306018 0.966500 O\n0.429520 0.209264 0.062157 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ag",
"Mo",
"P",
"O"
],
"chemical_system": "Ag-Mo-O-P",
"density": 4.546519985628443,
"density_atomic": 0.07449642367466157,
"volume": 966.4893487294923,
"volume_molar": 8.083798473735737,
"formula_full": "Ag8 Mo8 P8 O48",
"formula_reduced": "AgMoPO6",
"formula_anonymous": "ABCD6",
"energy": -532.9742317,
"energy_per_atom": -7.402419884722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.3822317,
"band_gap": 1.9428,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.508000Z",
"spacegroup": 14
},
{
"id": "mp-644729",
"created_at": "2022-09-04T14:44:55.810076Z",
"structure_string": "Ag8 N24 O32\n1.0\n5.967038 0.000000 0.000000\n0.000000 9.917207 0.000000\n0.000000 0.000000 14.083814\nAg N O\n8 24 32\ndirect\n0.079042 0.394927 0.641408 Ag\n0.920958 0.894927 0.858592 Ag\n0.579042 0.105073 0.358592 Ag\n0.579042 0.394927 0.858592 Ag\n0.079042 0.105073 0.141408 Ag\n0.420958 0.605073 0.141408 Ag\n0.920958 0.605073 0.358592 Ag\n0.420958 0.894927 0.641408 Ag\n0.402781 0.411734 0.301220 N\n0.402781 0.088266 0.801220 N\n0.097219 0.588266 0.801220 N\n0.097219 0.911734 0.301220 N\n0.344366 0.357152 0.461070 N\n0.655634 0.857152 0.038930 N\n0.902781 0.088266 0.698780 N\n0.406869 0.315942 0.370529 N\n0.906869 0.184058 0.629471 N\n0.344366 0.142848 0.961070 N\n0.844366 0.142848 0.538930 N\n0.593131 0.815942 0.129471 N\n0.906869 0.315942 0.129471 N\n0.406869 0.184058 0.870529 N\n0.155634 0.857152 0.461070 N\n0.093131 0.684058 0.870529 N\n0.597219 0.911734 0.198780 N\n0.655634 0.642848 0.538930 N\n0.593131 0.684058 0.629471 N\n0.093131 0.815942 0.370529 N\n0.597219 0.588266 0.698780 N\n0.902781 0.411734 0.198780 N\n0.844366 0.357152 0.038930 N\n0.155634 0.642848 0.961070 N\n0.910657 0.135014 0.781684 O\n0.110656 0.728018 0.023155 O\n0.389344 0.228018 0.023155 O\n0.089343 0.864986 0.218316 O\n0.889344 0.228018 0.476845 O\n0.262244 0.537064 0.977917 O\n0.096705 0.036542 0.316964 O\n0.096705 0.463458 0.816964 O\n0.737756 0.462936 0.022083 O\n0.237756 0.037064 0.977917 O\n0.403295 0.536542 0.316964 O\n0.903295 0.963458 0.683036 O\n0.110656 0.771982 0.523155 O\n0.596705 0.463458 0.683036 O\n0.089343 0.635014 0.718316 O\n0.237756 0.462936 0.477917 O\n0.903295 0.536542 0.183036 O\n0.589343 0.635014 0.781684 O\n0.596705 0.036542 0.183036 O\n0.910657 0.364986 0.281684 O\n0.610656 0.728018 0.476845 O\n0.737756 0.037064 0.522083 O\n0.389344 0.271982 0.523155 O\n0.889344 0.271982 0.976845 O\n0.410657 0.364986 0.218316 O\n0.403295 0.963458 0.816964 O\n0.762244 0.537064 0.522083 O\n0.610656 0.771982 0.976845 O\n0.762244 0.962936 0.022083 O\n0.410657 0.135014 0.718316 O\n0.589343 0.864986 0.281684 O\n0.262244 0.962936 0.477917 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ag",
"N",
"O"
],
"chemical_system": "Ag-N-O",
"density": 3.4092023353044474,
"density_atomic": 0.07679121007834203,
"volume": 833.4287210047544,
"volume_molar": 7.842226673933437,
"formula_full": "Ag8 N24 O32",
"formula_reduced": "AgN3O4",
"formula_anonymous": "AB3C4",
"energy": -401.17380408,
"energy_per_atom": -6.26834068875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.18980408,
"band_gap": 1.8492,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.387000Z",
"spacegroup": 61
},
{
"id": "mp-557303",
"created_at": "2022-09-04T14:43:52.783354Z",
"structure_string": "Ag8 N4 Cl4 O12\n1.0\n5.150508 0.000000 0.000000\n0.000000 6.663861 0.000000\n0.000000 0.000000 12.954917\nAg N Cl O\n8 4 4 12\ndirect\n0.250000 0.763328 0.532468 Ag\n0.750000 0.236672 0.467532 Ag\n0.250000 0.353734 0.248163 Ag\n0.750000 0.736672 0.032468 Ag\n0.750000 0.146266 0.748163 Ag\n0.250000 0.853734 0.251837 Ag\n0.250000 0.263328 0.967532 Ag\n0.750000 0.646266 0.751837 Ag\n0.750000 0.142235 0.147002 N\n0.250000 0.857765 0.852998 N\n0.750000 0.642235 0.352998 N\n0.250000 0.357765 0.647002 N\n0.750000 0.396481 0.908545 Cl\n0.750000 0.896481 0.591455 Cl\n0.250000 0.103519 0.408545 Cl\n0.250000 0.603519 0.091455 Cl\n0.750000 0.790912 0.292187 O\n0.463191 0.934043 0.883652 O\n0.036809 0.434043 0.616348 O\n0.250000 0.709088 0.792187 O\n0.536809 0.565957 0.383652 O\n0.963191 0.065957 0.116348 O\n0.036809 0.934043 0.883652 O\n0.250000 0.209088 0.707813 O\n0.536809 0.065957 0.116348 O\n0.463191 0.434043 0.616348 O\n0.750000 0.290912 0.207813 O\n0.963191 0.565957 0.383652 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-N-O",
"density": 4.678561123032568,
"density_atomic": 0.06297198752605564,
"volume": 444.642151217072,
"volume_molar": 9.563205794494333,
"formula_full": "Ag8 N4 Cl4 O12",
"formula_reduced": "Ag2NClO3",
"formula_anonymous": "ABC2D3",
"energy": -142.18002706,
"energy_per_atom": -5.077858109285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.48002706,
"band_gap": 1.7100000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.203000Z",
"spacegroup": 62
},
{
"id": "mp-669466",
"created_at": "2022-09-04T14:39:48.824967Z",
"structure_string": "Ag8 N8 O24\n1.0\n7.077779 0.000000 0.000000\n0.000000 7.419143 0.000000\n0.000000 0.000000 10.226522\nAg N O\n8 8 24\ndirect\n0.868774 0.509931 0.129410 Ag\n0.634265 0.010483 0.128487 Ag\n0.365735 0.510483 0.371513 Ag\n0.131226 0.009931 0.370590 Ag\n0.865735 0.989517 0.628487 Ag\n0.134265 0.489517 0.871513 Ag\n0.631226 0.490069 0.629410 Ag\n0.368774 0.990069 0.870590 Ag\n0.628751 0.364079 0.905844 N\n0.880672 0.856790 0.909510 N\n0.128751 0.135921 0.094156 N\n0.871249 0.635921 0.405844 N\n0.380672 0.643210 0.090490 N\n0.619328 0.143210 0.409510 N\n0.119328 0.356790 0.590490 N\n0.371249 0.864079 0.594156 N\n0.016343 0.291826 0.680992 O\n0.255494 0.527578 0.119562 O\n0.487751 0.793295 0.672932 O\n0.627856 0.322653 0.026491 O\n0.127856 0.177347 0.973509 O\n0.872144 0.677347 0.526491 O\n0.512249 0.293295 0.827068 O\n0.516343 0.208174 0.319008 O\n0.372144 0.822653 0.473509 O\n0.245730 0.019346 0.136108 O\n0.483657 0.708174 0.180992 O\n0.404707 0.688868 0.971982 O\n0.745730 0.480654 0.863892 O\n0.987751 0.706705 0.327068 O\n0.095293 0.311132 0.471982 O\n0.012249 0.206705 0.172932 O\n0.754270 0.519346 0.363892 O\n0.244506 0.472422 0.619562 O\n0.744506 0.027578 0.380438 O\n0.755494 0.972422 0.880438 O\n0.983657 0.791826 0.819008 O\n0.904707 0.811132 0.028018 O\n0.254270 0.980654 0.636108 O\n0.595293 0.188868 0.528018 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"N",
"O"
],
"chemical_system": "Ag-N-O",
"density": 4.2022801316699905,
"density_atomic": 0.07448713914861588,
"volume": 537.0054543267189,
"volume_molar": 8.084806087108129,
"formula_full": "Ag8 N8 O24",
"formula_reduced": "AgNO3",
"formula_anonymous": "ABC3",
"energy": -235.22614580000004,
"energy_per_atom": -5.880653645000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.7381458,
"band_gap": 2.1176,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.064000Z",
"spacegroup": 19
},
{
"id": "mp-638686",
"created_at": "2022-09-04T14:46:03.161347Z",
"structure_string": "Ag8 N8 O24\n1.0\n7.086279 0.000000 0.000000\n0.000000 7.447283 0.000000\n0.000000 0.000000 10.299580\nAg N O\n8 8 24\ndirect\n0.867633 0.486972 0.370828 Ag\n0.132367 0.986972 0.129172 Ag\n0.632367 0.986972 0.370828 Ag\n0.867633 0.013028 0.870828 Ag\n0.367633 0.486972 0.129172 Ag\n0.132367 0.513028 0.629172 Ag\n0.632367 0.513028 0.870828 Ag\n0.367633 0.013028 0.629172 Ag\n0.127728 0.861714 0.407259 N\n0.872272 0.138286 0.592741 N\n0.627728 0.638286 0.592741 N\n0.872272 0.361714 0.092741 N\n0.372272 0.361714 0.407259 N\n0.127728 0.638286 0.907259 N\n0.627728 0.861714 0.092741 N\n0.372272 0.138286 0.907259 N\n0.250494 0.973213 0.368223 O\n0.986309 0.206435 0.674234 O\n0.513691 0.706435 0.674234 O\n0.749506 0.026787 0.631777 O\n0.513691 0.793565 0.174234 O\n0.013691 0.706435 0.825766 O\n0.382356 0.177563 0.027240 O\n0.013691 0.793565 0.325766 O\n0.486309 0.206435 0.825766 O\n0.617644 0.822437 0.972760 O\n0.250494 0.526787 0.868223 O\n0.249506 0.473213 0.368223 O\n0.750494 0.973213 0.131777 O\n0.486309 0.293565 0.325766 O\n0.986309 0.293565 0.174234 O\n0.750494 0.526787 0.631777 O\n0.382356 0.322437 0.527240 O\n0.249506 0.026787 0.868223 O\n0.882356 0.177563 0.472760 O\n0.117644 0.822437 0.527240 O\n0.749506 0.473213 0.131777 O\n0.617644 0.677563 0.472760 O\n0.882356 0.322437 0.972760 O\n0.117644 0.677563 0.027240 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"N",
"O"
],
"chemical_system": "Ag-N-O",
"density": 4.151720195461721,
"density_atomic": 0.07359094353916376,
"volume": 543.5451439580025,
"volume_molar": 8.183263415823887,
"formula_full": "Ag8 N8 O24",
"formula_reduced": "AgNO3",
"formula_anonymous": "ABC3",
"energy": -235.33215402,
"energy_per_atom": -5.8833038505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.84415402,
"band_gap": 1.9464,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.812000Z",
"spacegroup": 61
}
]
}