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=-is_theoretical&page=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12172",
"results": [
{
"id": "mp-1198248",
"created_at": "2022-09-04T14:39:06.403824Z",
"structure_string": "In8 Bi12 Se28 I4\n1.0\n4.204902 0.000000 0.000000\n0.000000 13.711679 0.000000\n0.000000 0.000000 27.326821\nIn Bi Se I\n8 12 28 4\ndirect\n0.250000 0.915689 0.533774 In\n0.250000 0.584311 0.033774 In\n0.750000 0.084311 0.466226 In\n0.750000 0.415689 0.966226 In\n0.250000 0.958528 0.947299 In\n0.250000 0.541472 0.447299 In\n0.750000 0.041472 0.052701 In\n0.750000 0.458528 0.552701 In\n0.250000 0.074207 0.685961 Bi\n0.250000 0.425793 0.185961 Bi\n0.750000 0.925793 0.314039 Bi\n0.750000 0.574207 0.814039 Bi\n0.250000 0.449425 0.692038 Bi\n0.250000 0.050575 0.192038 Bi\n0.750000 0.550575 0.307962 Bi\n0.750000 0.949425 0.807962 Bi\n0.250000 0.296614 0.843663 Bi\n0.250000 0.203386 0.343663 Bi\n0.750000 0.703386 0.156337 Bi\n0.750000 0.796614 0.656337 Bi\n0.250000 0.379058 0.509776 Se\n0.250000 0.120942 0.009776 Se\n0.750000 0.620942 0.490224 Se\n0.750000 0.879058 0.990224 Se\n0.250000 0.110440 0.527134 Se\n0.250000 0.389560 0.027134 Se\n0.750000 0.889560 0.472866 Se\n0.750000 0.610440 0.972866 Se\n0.250000 0.753907 0.587981 Se\n0.250000 0.746093 0.087981 Se\n0.750000 0.246093 0.412019 Se\n0.750000 0.253907 0.912019 Se\n0.250000 0.891693 0.731254 Se\n0.250000 0.608307 0.231254 Se\n0.750000 0.108307 0.268746 Se\n0.750000 0.391693 0.768746 Se\n0.250000 0.625568 0.742048 Se\n0.250000 0.874432 0.242048 Se\n0.750000 0.374432 0.257952 Se\n0.750000 0.125568 0.757952 Se\n0.250000 0.049751 0.863205 Se\n0.250000 0.450249 0.363205 Se\n0.750000 0.950249 0.136795 Se\n0.750000 0.549751 0.636795 Se\n0.250000 0.483663 0.878595 Se\n0.250000 0.016337 0.378595 Se\n0.750000 0.516337 0.121405 Se\n0.750000 0.983663 0.621405 Se\n0.250000 0.766492 0.866122 I\n0.250000 0.733508 0.366122 I\n0.750000 0.233508 0.133878 I\n0.750000 0.266492 0.633878 I\n",
"nsites": 52,
"nelements": 4,
"elements": [
"In",
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-I-In-Se",
"density": 6.476221492240727,
"density_atomic": 0.03300408641171139,
"volume": 1575.562472819971,
"volume_molar": 18.24665189902988,
"formula_full": "In8 Bi12 Se28 I4",
"formula_reduced": "In2Bi3Se7I",
"formula_anonymous": "AB2C3D7",
"energy": -210.01382901,
"energy_per_atom": -4.038727480961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.28182901,
"band_gap": 1.1486999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.326000Z",
"spacegroup": 62
},
{
"id": "mp-2693",
"created_at": "2022-09-04T14:48:29.907953Z",
"structure_string": "Sn1 Se1\n1.0\n0.000000 3.032690 3.032690\n3.032690 0.000000 3.032690\n3.032690 3.032690 0.000000\nSn Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sn",
"Se"
],
"chemical_system": "Se-Sn",
"density": 5.884042573931294,
"density_atomic": 0.03585221088712741,
"volume": 55.78456531722823,
"volume_molar": 16.797125228788122,
"formula_full": "Sn1 Se1",
"formula_reduced": "SnSe",
"formula_anonymous": "AB",
"energy": -8.83731898,
"energy_per_atom": -4.41865949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.36531898,
"band_gap": 0.7885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.789000Z",
"spacegroup": 225
},
{
"id": "mp-1095294",
"created_at": "2022-09-04T14:48:29.914371Z",
"structure_string": "Si4 S8\n1.0\n8.080066 0.000000 0.000000\n0.000000 5.942923 0.000000\n0.000000 1.786062 6.472685\nSi S\n4 8\ndirect\n0.635141 0.390553 0.115156 Si\n0.135141 0.109447 0.884844 Si\n0.364859 0.609447 0.884844 Si\n0.864859 0.890553 0.115156 Si\n0.398524 0.488007 0.212726 S\n0.898524 0.011993 0.787274 S\n0.601476 0.511993 0.787274 S\n0.101476 0.988007 0.212726 S\n0.847992 0.517417 0.242126 S\n0.347992 0.982583 0.757874 S\n0.152008 0.482583 0.757874 S\n0.652008 0.017417 0.242126 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"S"
],
"chemical_system": "S-Si",
"density": 1.970668299451939,
"density_atomic": 0.038608396293477606,
"volume": 310.8132207508253,
"volume_molar": 15.598008045253524,
"formula_full": "Si4 S8",
"formula_reduced": "SiS2",
"formula_anonymous": "AB2",
"energy": -66.66512537,
"energy_per_atom": -5.555427114166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.64112537,
"band_gap": 3.3924000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.023000Z",
"spacegroup": 14
},
{
"id": "mp-557754",
"created_at": "2022-09-04T14:48:24.709900Z",
"structure_string": "Zr2 P4 O14\n1.0\n5.482483 0.000000 0.000000\n0.000000 6.863438 0.000000\n0.000000 0.000000 8.570163\nZr P O\n2 4 14\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.311959 0.393149 P\n0.500000 0.811959 0.106851 P\n0.500000 0.188041 0.893149 P\n0.000000 0.688041 0.606851 P\n0.269128 0.699048 0.067317 O\n0.500000 0.882992 0.275071 O\n0.000000 0.382992 0.224929 O\n0.230872 0.199048 0.432683 O\n0.000000 0.617008 0.775071 O\n0.730872 0.300952 0.932683 O\n0.230872 0.800952 0.567317 O\n0.500000 0.117008 0.724929 O\n0.769128 0.800952 0.567317 O\n0.269128 0.300952 0.932683 O\n0.000000 0.500000 0.500000 O\n0.769128 0.199048 0.432683 O\n0.730872 0.699048 0.067317 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 2.73080700572466,
"density_atomic": 0.06201859239093567,
"volume": 322.4839395568594,
"volume_molar": 9.710218384253697,
"formula_full": "Zr2 P4 O14",
"formula_reduced": "ZrP2O7",
"formula_anonymous": "AB2C7",
"energy": -170.15153125,
"energy_per_atom": -8.5075765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.53353125,
"band_gap": 4.0937,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.560000Z",
"spacegroup": 58
},
{
"id": "mp-5511",
"created_at": "2022-09-04T14:48:24.711240Z",
"structure_string": "Cu12 Mo10 O36\n1.0\n3.159237 9.506208 0.000000\n-3.159237 9.506208 0.000000\n0.000000 9.205081 11.804298\nCu Mo O\n12 10 36\ndirect\n0.249932 0.512539 0.660672 Cu\n0.487461 0.750068 0.839328 Cu\n0.750068 0.487461 0.339328 Cu\n0.512539 0.249932 0.160672 Cu\n0.289652 0.392564 0.412195 Cu\n0.607436 0.710348 0.087805 Cu\n0.710348 0.607436 0.587805 Cu\n0.392564 0.289652 0.912195 Cu\n0.091354 0.334765 0.649449 Cu\n0.665235 0.908646 0.850551 Cu\n0.334765 0.091354 0.149449 Cu\n0.908646 0.665235 0.350551 Cu\n0.841228 0.170206 0.904448 Mo\n0.829794 0.158772 0.595552 Mo\n0.158772 0.829794 0.095552 Mo\n0.170206 0.841228 0.404448 Mo\n0.049421 0.308638 0.909235 Mo\n0.691362 0.950579 0.590765 Mo\n0.950579 0.691362 0.090765 Mo\n0.308638 0.049421 0.409235 Mo\n0.818489 0.181511 0.250000 Mo\n0.181511 0.818489 0.750000 Mo\n0.160286 0.998721 0.251642 O\n0.001279 0.839714 0.248358 O\n0.839714 0.001279 0.748358 O\n0.998721 0.160286 0.751642 O\n0.581095 0.291172 0.908889 O\n0.708828 0.418905 0.591111 O\n0.418905 0.708828 0.091111 O\n0.291172 0.581095 0.408889 O\n0.560886 0.275848 0.264992 O\n0.724152 0.439114 0.235008 O\n0.439114 0.724152 0.735008 O\n0.275848 0.560886 0.764992 O\n0.007803 0.831351 0.572328 O\n0.168649 0.992197 0.927672 O\n0.992197 0.168649 0.427672 O\n0.831351 0.007803 0.072328 O\n0.852944 0.674604 0.576890 O\n0.325396 0.147056 0.923110 O\n0.147056 0.325396 0.423110 O\n0.674604 0.852944 0.076890 O\n0.857589 0.579558 0.937514 O\n0.420442 0.142411 0.562486 O\n0.115454 0.379205 0.755110 O\n0.620795 0.884546 0.744890 O\n0.884546 0.620795 0.244890 O\n0.379205 0.115454 0.255110 O\n0.419042 0.753091 0.406169 O\n0.246909 0.580958 0.093831 O\n0.580958 0.246909 0.593831 O\n0.753091 0.419042 0.906169 O\n0.962354 0.167807 0.089677 O\n0.832193 0.037646 0.410323 O\n0.037646 0.832193 0.910323 O\n0.167807 0.962354 0.589677 O\n0.579558 0.857589 0.437514 O\n0.142411 0.420442 0.062486 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O",
"density": 5.381784306615823,
"density_atomic": 0.08180282716329351,
"volume": 709.0219496231018,
"volume_molar": 7.3617758319999105,
"formula_full": "Cu12 Mo10 O36",
"formula_reduced": "Cu6Mo5O18",
"formula_anonymous": "A5B6C18",
"energy": -423.46606905,
"energy_per_atom": -7.301139121551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.71406905,
"band_gap": 0.7167999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.249000Z",
"spacegroup": 15
},
{
"id": "mp-7959",
"created_at": "2022-09-04T14:48:29.919892Z",
"structure_string": "K1 Er1 O2\n1.0\n6.330380 -1.723000 0.000000\n6.330380 1.723000 0.000000\n5.861414 0.000000 2.947246\nK Er O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Er\n0.772128 0.772128 0.772128 O\n0.227872 0.227872 0.227872 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Er",
"O"
],
"chemical_system": "Er-K-O",
"density": 6.156217110454385,
"density_atomic": 0.062215493542793536,
"volume": 64.29266686197208,
"volume_molar": 9.679487241964583,
"formula_full": "K1 Er1 O2",
"formula_reduced": "KErO2",
"formula_anonymous": "ABC2",
"energy": -28.14718767,
"energy_per_atom": -7.0367969175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.77318767,
"band_gap": 3.9606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.782000Z",
"spacegroup": 166
},
{
"id": "mp-23598",
"created_at": "2022-09-04T14:39:06.427638Z",
"structure_string": "S8 I8 O24 F8\n1.0\n5.720449 0.000000 0.000000\n0.000000 12.506801 0.000000\n0.000000 0.000000 13.712734\nS I O F\n8 8 24 8\ndirect\n0.840851 0.899826 0.990926 S\n0.340851 0.600174 0.009074 S\n0.159149 0.399826 0.509074 S\n0.659149 0.100174 0.490926 S\n0.540836 0.677559 0.669075 S\n0.040836 0.822441 0.330925 S\n0.459164 0.177559 0.830925 S\n0.959164 0.322441 0.169075 S\n0.044607 0.951684 0.657740 I\n0.544607 0.548316 0.342260 I\n0.955393 0.451684 0.842260 I\n0.455393 0.048316 0.157740 I\n0.197867 0.824102 0.803096 I\n0.697867 0.675898 0.196904 I\n0.802133 0.324102 0.696904 I\n0.302133 0.175898 0.303096 I\n0.095310 0.409271 0.205932 O\n0.099060 0.575831 0.984167 O\n0.400940 0.424169 0.484167 O\n0.900940 0.075831 0.515833 O\n0.404690 0.590729 0.705932 O\n0.904690 0.909271 0.294068 O\n0.595310 0.090729 0.794068 O\n0.599060 0.924169 0.015833 O\n0.970377 0.830564 0.054907 O\n0.470377 0.669436 0.945093 O\n0.029623 0.330564 0.445093 O\n0.529623 0.169436 0.554907 O\n0.856869 0.872235 0.885034 O\n0.356869 0.627765 0.114966 O\n0.143131 0.372235 0.614966 O\n0.643131 0.127765 0.385034 O\n0.716433 0.333453 0.146907 O\n0.216433 0.166547 0.853093 O\n0.283567 0.833453 0.353093 O\n0.783567 0.666547 0.646907 O\n0.986695 0.217626 0.229791 O\n0.486695 0.282374 0.770209 O\n0.013305 0.717626 0.270209 O\n0.513305 0.782374 0.729791 O\n0.971860 0.012575 0.996156 F\n0.584014 0.213713 0.929937 F\n0.915986 0.786287 0.429937 F\n0.415986 0.713713 0.570063 F\n0.528140 0.987425 0.496156 F\n0.028140 0.512575 0.503844 F\n0.471860 0.487425 0.003844 F\n0.084014 0.286287 0.070063 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"S",
"I",
"O",
"F"
],
"chemical_system": "F-I-O-S",
"density": 3.0597216088462065,
"density_atomic": 0.0489261258391063,
"volume": 981.070934531954,
"volume_molar": 12.308640131867023,
"formula_full": "S8 I8 O24 F8",
"formula_reduced": "SIO3F",
"formula_anonymous": "ABCD3",
"energy": -251.23289112000003,
"energy_per_atom": -5.234018565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.04889112,
"band_gap": 1.9298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.275000Z",
"spacegroup": 19
},
{
"id": "mp-10846",
"created_at": "2022-09-04T14:48:29.210059Z",
"structure_string": "Ni4 As4 Se4\n1.0\n5.870653 0.000000 0.000000\n0.000000 5.870653 0.000000\n0.000000 0.000000 5.870653\nNi As Se\n4 4 4\ndirect\n0.003287 0.003287 0.003287 Ni\n0.496713 0.996713 0.503287 Ni\n0.503287 0.496713 0.996713 Ni\n0.996713 0.503287 0.496713 Ni\n0.623501 0.623501 0.623501 As\n0.876499 0.376499 0.123501 As\n0.123501 0.876499 0.376499 As\n0.376499 0.123501 0.876499 As\n0.378225 0.378225 0.378225 Se\n0.121775 0.621775 0.878225 Se\n0.878225 0.121775 0.621775 Se\n0.621775 0.878225 0.121775 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ni",
"As",
"Se"
],
"chemical_system": "As-Ni-Se",
"density": 6.978499366349416,
"density_atomic": 0.059309192744560896,
"volume": 202.32951157644092,
"volume_molar": 10.153806655128141,
"formula_full": "Ni4 As4 Se4",
"formula_reduced": "NiAsSe",
"formula_anonymous": "ABC",
"energy": -61.10937632,
"energy_per_atom": -5.092448026666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.221376320000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.348000Z",
"spacegroup": 198
},
{
"id": "mp-29157",
"created_at": "2022-09-04T14:39:06.504664Z",
"structure_string": "Si6 P4 Pt2\n1.0\n4.889133 0.000000 0.000000\n-1.702559 5.255020 0.000000\n-0.501187 -0.370800 8.125632\nSi P Pt\n6 4 2\ndirect\n0.666957 0.607750 0.073527 Si\n0.177958 0.754998 0.804105 Si\n0.666578 0.962441 0.754824 Si\n0.561063 0.331290 0.669915 Si\n0.353303 0.024546 0.233275 Si\n0.056650 0.452610 0.396385 Si\n0.192389 0.118234 0.479556 P\n0.295026 0.397084 0.885567 P\n0.495010 0.691977 0.318096 P\n0.795153 0.269834 0.163523 P\n0.852280 0.716216 0.558080 Pt\n0.999834 0.998729 0.000816 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Si",
"P",
"Pt"
],
"chemical_system": "P-Pt-Si",
"density": 5.429211588304949,
"density_atomic": 0.057480147170756446,
"volume": 208.7677326982404,
"volume_molar": 10.476905603790485,
"formula_full": "Si6 P4 Pt2",
"formula_reduced": "Si3P2Pt",
"formula_anonymous": "AB2C3",
"energy": -70.81021113999999,
"energy_per_atom": -5.900850928333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.23621114,
"band_gap": 0.6067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.972000Z",
"spacegroup": 1
},
{
"id": "mp-30879",
"created_at": "2022-09-04T14:48:24.714298Z",
"structure_string": "Tb10 Tl6\n1.0\n4.543143 -7.868955 0.000000\n4.543143 7.868955 0.000000\n0.000000 0.000000 6.671421\nTb Tl\n10 6\ndirect\n0.333333 0.666667 0.000000 Tb\n0.666667 0.333333 0.500000 Tb\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.234805 0.000000 0.250000 Tb\n0.234805 0.234805 0.750000 Tb\n0.000000 0.765195 0.750000 Tb\n0.000000 0.234805 0.250000 Tb\n0.765195 0.765195 0.250000 Tb\n0.765195 0.000000 0.750000 Tb\n0.597657 0.000000 0.250000 Tl\n0.597657 0.597657 0.750000 Tl\n0.000000 0.402343 0.750000 Tl\n0.000000 0.597657 0.250000 Tl\n0.402343 0.402343 0.250000 Tl\n0.402343 0.000000 0.750000 Tl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Tl"
],
"chemical_system": "Tb-Tl",
"density": 9.801466021833468,
"density_atomic": 0.0335427117977764,
"volume": 477.00377049003725,
"volume_molar": 17.95364905588587,
"formula_full": "Tb10 Tl6",
"formula_reduced": "Tb5Tl3",
"formula_anonymous": "A3B5",
"energy": -65.32400791,
"energy_per_atom": -4.082750494375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.32400791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:06.341000Z",
"spacegroup": 193
},
{
"id": "mp-698125",
"created_at": "2022-09-04T14:48:24.718306Z",
"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n6.114212 5.321894 0.000000\n-6.114212 5.321894 0.000000\n0.000000 1.844027 11.650921\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.220283 0.779717 0.750000 Np\n0.779717 0.220283 0.250000 Np\n0.836749 0.819994 0.835359 H\n0.180006 0.163251 0.664641 H\n0.163251 0.180006 0.164641 H\n0.819994 0.836749 0.335359 H\n0.647059 0.875446 0.794185 H\n0.124554 0.352941 0.705815 H\n0.352941 0.124554 0.205815 H\n0.875446 0.647059 0.294185 H\n0.826276 0.012535 0.507102 H\n0.987465 0.173724 0.992898 H\n0.173724 0.987465 0.492898 H\n0.012535 0.826276 0.007102 H\n0.641190 0.985304 0.605901 H\n0.014696 0.358810 0.894099 H\n0.358810 0.014696 0.394099 H\n0.985304 0.641190 0.105901 H\n0.084624 0.420481 0.440044 H\n0.579519 0.915376 0.059956 H\n0.915376 0.579519 0.559956 H\n0.420481 0.084624 0.940044 H\n0.283527 0.455941 0.357981 H\n0.544059 0.716473 0.142019 H\n0.716473 0.544059 0.642019 H\n0.455941 0.283527 0.857981 H\n0.462401 0.765008 0.512941 H\n0.234992 0.537599 0.987059 H\n0.537599 0.234992 0.487059 H\n0.765008 0.462401 0.012941 H\n0.490504 0.652238 0.393533 H\n0.347762 0.509496 0.106467 H\n0.509496 0.347762 0.606467 H\n0.652238 0.490504 0.893533 H\n0.850285 0.909241 0.667658 C\n0.090759 0.149715 0.832342 C\n0.149715 0.090759 0.332342 C\n0.909241 0.850285 0.167658 C\n0.262431 0.593875 0.493512 C\n0.406125 0.737569 0.006488 C\n0.737569 0.406125 0.506488 C\n0.593875 0.262431 0.993512 C\n0.771601 0.870717 0.775489 N\n0.129283 0.228399 0.724511 N\n0.228399 0.129283 0.224511 N\n0.870717 0.771601 0.275489 N\n0.762201 0.966552 0.585360 N\n0.033448 0.237799 0.914640 N\n0.237799 0.033448 0.414640 N\n0.966552 0.762201 0.085360 N\n0.206646 0.476633 0.427608 N\n0.523367 0.793354 0.072392 N\n0.793354 0.523367 0.572392 N\n0.476633 0.206646 0.927608 N\n0.415511 0.683747 0.460282 N\n0.316253 0.584489 0.039718 N\n0.584489 0.316253 0.539718 N\n0.683747 0.415511 0.960282 N\n0.456831 0.543169 0.750000 Cl\n0.543169 0.456831 0.250000 Cl\n0.062071 0.621863 0.842256 O\n0.378137 0.937929 0.657744 O\n0.937929 0.378137 0.157744 O\n0.621863 0.062071 0.342256 O\n0.003351 0.891368 0.643772 O\n0.108632 0.996649 0.856228 O\n0.996649 0.108632 0.356228 O\n0.891368 0.003351 0.143772 O\n0.172215 0.618419 0.583734 O\n0.381581 0.827785 0.916266 O\n0.827785 0.381581 0.416266 O\n0.618419 0.172215 0.083734 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Np",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Np-O",
"density": 2.385711074398535,
"density_atomic": 0.09495886827707724,
"volume": 758.2230212549887,
"volume_molar": 6.34184133537502,
"formula_full": "Np2 H32 C8 N16 Cl2 O12",
"formula_reduced": "NpH16C4N8ClO6",
"formula_anonymous": "ABC4D6E8F16",
"energy": -475.02364871,
"energy_per_atom": -6.597550676527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.77564871,
"band_gap": 0.4292999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.878000Z",
"spacegroup": 15
},
{
"id": "mp-1077197",
"created_at": "2022-09-04T14:48:29.312366Z",
"structure_string": "Ce2 Sc2 Sb2\n1.0\n-2.230548 2.230548 8.319847\n2.230548 -2.230548 8.319847\n2.230548 2.230548 -8.319847\nCe Sc Sb\n2 2 2\ndirect\n0.825024 0.825024 0.000000 Ce\n0.174976 0.174976 0.000000 Ce\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.626476 0.626476 0.000000 Sb\n0.373524 0.373524 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Sc",
"Sb"
],
"chemical_system": "Ce-Sb-Sc",
"density": 6.154335126486006,
"density_atomic": 0.03623704475894189,
"volume": 165.5764160657564,
"volume_molar": 16.618741401405178,
"formula_full": "Ce2 Sc2 Sb2",
"formula_reduced": "CeScSb",
"formula_anonymous": "ABC",
"energy": -37.66557786,
"energy_per_atom": -6.27759631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.28157786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8075153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.424000Z",
"spacegroup": 139
}
]
}