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_magnetic&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=2",
"results": [
{
"id": "mp-1418945",
"created_at": "2022-09-04T14:39:59.170515Z",
"structure_string": "Ti2 Zn1 N2\n1.0\n3.139003 0.000000 0.000000\n0.000000 3.139003 0.000000\n0.000000 0.000000 7.631195\nTi Zn N\n2 1 2\ndirect\n0.000000 0.000000 0.689235 Ti\n0.000000 0.000000 0.310765 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.170688 N\n0.500000 0.000000 0.829312 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"N"
],
"chemical_system": "N-Ti-Zn",
"density": 4.177285174946571,
"density_atomic": 0.06649576574433361,
"volume": 75.19275767459031,
"volume_molar": 9.056427416979062,
"formula_full": "Ti2 Zn1 N2",
"formula_reduced": "Ti2ZnN2",
"formula_anonymous": "AB2C2",
"energy": -36.05945428,
"energy_per_atom": -7.211890855999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.33745428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8623765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.268000Z",
"spacegroup": 115
},
{
"id": "mp-1223041",
"created_at": "2022-09-04T14:39:58.443557Z",
"structure_string": "Li11 Mo12 O24\n1.0\n7.040700 0.000000 0.000000\n-0.401389 8.281977 0.000000\n-1.002100 -1.996622 9.080997\nLi Mo O\n11 12 24\ndirect\n0.835396 0.324821 0.160249 Li\n0.164604 0.675179 0.839751 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.320963 0.832587 0.155447 Li\n0.679037 0.167413 0.844553 Li\n0.836073 0.847395 0.681675 Li\n0.163927 0.152605 0.318325 Li\n0.500000 0.500000 0.000000 Li\n0.330055 0.326700 0.670799 Li\n0.669945 0.673300 0.329201 Li\n0.247136 0.503541 0.250030 Mo\n0.592271 0.834360 0.916443 Mo\n0.915561 0.166926 0.579871 Mo\n0.752864 0.496459 0.749970 Mo\n0.084439 0.833074 0.420129 Mo\n0.407729 0.165640 0.083557 Mo\n0.919869 0.671023 0.082811 Mo\n0.249565 0.994708 0.751268 Mo\n0.576544 0.340725 0.418996 Mo\n0.080131 0.328977 0.917189 Mo\n0.423456 0.659275 0.581004 Mo\n0.750435 0.005292 0.248732 Mo\n0.866503 0.734274 0.868608 O\n0.197287 0.077378 0.542926 O\n0.524988 0.412967 0.209424 O\n0.030538 0.407411 0.707073 O\n0.368162 0.746404 0.378968 O\n0.683770 0.083790 0.042842 O\n0.133497 0.265726 0.131392 O\n0.475012 0.587033 0.790576 O\n0.802713 0.922622 0.457074 O\n0.969462 0.592589 0.292927 O\n0.316230 0.916210 0.957158 O\n0.631838 0.253596 0.621032 O\n0.197516 0.577380 0.040853 O\n0.531076 0.898351 0.702035 O\n0.847726 0.255069 0.374543 O\n0.802484 0.422620 0.959147 O\n0.152274 0.744931 0.625457 O\n0.468924 0.101649 0.297965 O\n0.298112 0.421809 0.461402 O\n0.641796 0.760387 0.126832 O\n0.969670 0.087740 0.782109 O\n0.701888 0.578191 0.538598 O\n0.030330 0.912260 0.217891 O\n0.358204 0.239613 0.873168 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 5.053909229880663,
"density_atomic": 0.08875942210527932,
"volume": 529.5212483949294,
"volume_molar": 6.784790411159977,
"formula_full": "Li11 Mo12 O24",
"formula_reduced": "Li11(MoO2)12",
"formula_anonymous": "A11B12C24",
"energy": -361.41876446,
"energy_per_atom": -7.689760945957446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.50676446,
"band_gap": 0.4143999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9944857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.081000Z",
"spacegroup": 2
},
{
"id": "mp-1173904",
"created_at": "2022-09-04T14:39:58.471613Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.971325 0.000000 0.000000\n-1.485662 2.563660 0.221865\n0.000000 0.034999 19.492309\nLi Mn Co O\n4 2 2 8\ndirect\n0.876143 0.752285 0.371572 Li\n0.125000 0.250000 0.625000 Li\n0.373857 0.747715 0.878428 Li\n0.625000 0.250000 0.125000 Li\n0.500160 0.000319 0.499521 Mn\n0.749840 0.499681 0.750479 Mn\n0.999845 0.999691 0.000464 Co\n0.250155 0.500309 0.249536 Co\n0.814151 0.628301 0.557548 O\n0.064099 0.128197 0.807704 O\n0.314837 0.629674 0.055489 O\n0.564866 0.129733 0.305401 O\n0.935163 0.870326 0.194511 O\n0.185901 0.371803 0.442296 O\n0.435849 0.871699 0.692452 O\n0.685134 0.370267 0.944599 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.289532735540778,
"density_atomic": 0.10777390049287487,
"volume": 148.45894902966594,
"volume_molar": 5.587754300864462,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -109.6732758,
"energy_per_atom": -6.8545797375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.5652758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0076048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.423000Z",
"spacegroup": 166
},
{
"id": "mp-759520",
"created_at": "2022-09-04T14:39:58.584285Z",
"structure_string": "V8 O4 F20\n1.0\n-5.175913 0.001508 -0.001349\n-2.586598 -4.690536 -0.009094\n2.592451 -0.907822 16.968856\nV O F\n8 4 20\ndirect\n0.724495 0.639312 0.119696 V\n0.763178 0.141833 0.622721 V\n0.490927 0.271647 0.254152 V\n0.507146 0.772892 0.752950 V\n0.258708 0.850722 0.371594 V\n0.277832 0.350829 0.871674 V\n0.032163 0.981622 0.001875 V\n0.994644 0.483661 0.505143 V\n0.911551 0.330447 0.580352 O\n0.411335 0.794299 0.044762 O\n0.440557 0.560917 0.312934 O\n0.451754 0.062968 0.812004 O\n0.922676 0.835424 0.087142 F\n0.970140 0.314248 0.062599 F\n0.977293 0.808929 0.561831 F\n0.532059 0.934501 0.190495 F\n0.917367 0.039701 0.287914 F\n0.930238 0.542859 0.787841 F\n0.576180 0.408267 0.163478 F\n0.581043 0.914670 0.661689 F\n0.569300 0.714738 0.462518 F\n0.531270 0.439863 0.688344 F\n0.419917 0.082122 0.337694 F\n0.422756 0.283182 0.536957 F\n0.436773 0.581462 0.837608 F\n0.583234 0.205033 0.963309 F\n0.067679 0.662644 0.414566 F\n0.071345 0.456643 0.209614 F\n0.076993 0.959380 0.711692 F\n0.034436 0.684187 0.936269 F\n0.020602 0.186872 0.434751 F\n0.073501 0.166353 0.913215 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.4314400034611987,
"density_atomic": 0.0776593640730579,
"volume": 412.05591086087264,
"volume_molar": 7.754558425606837,
"formula_full": "V8 O4 F20",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -227.10778053,
"energy_per_atom": -7.0971181415625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.51978053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.279000Z",
"spacegroup": 5
},
{
"id": "mp-19036",
"created_at": "2022-09-04T14:39:58.482472Z",
"structure_string": "Tm4 V4 O14\n1.0\n0.000000 5.014710 5.014710\n5.014710 0.000000 5.014710\n5.014710 5.014710 0.000000\nTm V O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Tm\n0.125000 0.625000 0.625000 Tm\n0.625000 0.625000 0.125000 Tm\n0.625000 0.125000 0.625000 Tm\n0.125000 0.125000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.625000 0.125000 V\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.791566 0.208434 0.208434 O\n0.041566 0.458434 0.458434 O\n0.208434 0.208434 0.791566 O\n0.791566 0.208434 0.791566 O\n0.208434 0.791566 0.208434 O\n0.791566 0.791566 0.208434 O\n0.208434 0.791566 0.791566 O\n0.041566 0.041566 0.458434 O\n0.458434 0.458434 0.041566 O\n0.041566 0.458434 0.041566 O\n0.458434 0.041566 0.458434 O\n0.458434 0.041566 0.041566 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"V",
"O"
],
"chemical_system": "O-Tm-V",
"density": 7.2652703973733646,
"density_atomic": 0.08722785972228334,
"volume": 252.21299788902024,
"volume_molar": 6.903918976314832,
"formula_full": "Tm4 V4 O14",
"formula_reduced": "Tm2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -195.25521767,
"energy_per_atom": -8.875237166818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.83721767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.141000Z",
"spacegroup": 227
},
{
"id": "mp-608461",
"created_at": "2022-09-04T14:39:58.595420Z",
"structure_string": "Pa12 Cl24 O12\n1.0\n4.008294 0.000000 0.000000\n0.000000 15.556159 0.000000\n0.000000 0.000000 18.082211\nPa Cl O\n12 24 12\ndirect\n0.500000 0.279529 0.026256 Pa\n0.500000 0.720471 0.973744 Pa\n0.500000 0.334603 0.247023 Pa\n0.500000 0.220471 0.526256 Pa\n0.500000 0.665397 0.752977 Pa\n0.500000 0.779529 0.473744 Pa\n0.000000 0.342622 0.664729 Pa\n0.000000 0.657378 0.335271 Pa\n0.500000 0.165397 0.747023 Pa\n0.000000 0.157378 0.164729 Pa\n0.000000 0.842622 0.835271 Pa\n0.500000 0.834603 0.252977 Pa\n0.000000 0.376112 0.955377 Cl\n0.500000 0.325322 0.401695 Cl\n0.500000 0.426406 0.115299 Cl\n0.500000 0.174678 0.901695 Cl\n0.000000 0.123888 0.455377 Cl\n0.500000 0.141258 0.280920 Cl\n0.000000 0.468307 0.280401 Cl\n0.000000 0.623888 0.044623 Cl\n0.500000 0.067508 0.084141 Cl\n0.000000 0.876112 0.544623 Cl\n0.500000 0.674678 0.598305 Cl\n0.500000 0.432492 0.584141 Cl\n0.000000 0.031693 0.780401 Cl\n0.500000 0.641258 0.219080 Cl\n0.500000 0.825322 0.098305 Cl\n0.500000 0.858742 0.719080 Cl\n0.500000 0.932492 0.915859 Cl\n0.500000 0.073594 0.615299 Cl\n0.500000 0.358742 0.780920 Cl\n0.000000 0.968307 0.219599 Cl\n0.500000 0.926406 0.384701 Cl\n0.000000 0.531693 0.719599 Cl\n0.500000 0.573594 0.884701 Cl\n0.500000 0.567508 0.415859 Cl\n0.500000 0.740632 0.352604 O\n0.000000 0.775098 0.946335 O\n0.000000 0.217941 0.736869 O\n0.000000 0.724902 0.446335 O\n0.000000 0.282059 0.236869 O\n0.000000 0.275098 0.553665 O\n0.500000 0.259368 0.647396 O\n0.000000 0.782059 0.263131 O\n0.000000 0.717941 0.763131 O\n0.500000 0.759368 0.852604 O\n0.000000 0.224902 0.053665 O\n0.500000 0.240632 0.147396 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Pa",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pa",
"density": 5.619061521607117,
"density_atomic": 0.042572363593568974,
"volume": 1127.4920147316163,
"volume_molar": 14.14565753852039,
"formula_full": "Pa12 Cl24 O12",
"formula_reduced": "PaCl2O",
"formula_anonymous": "ABC2",
"energy": -361.25111233,
"energy_per_atom": -7.526064840208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.27111233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9964981,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.192000Z",
"spacegroup": 55
},
{
"id": "mp-1207754",
"created_at": "2022-09-04T14:39:58.481629Z",
"structure_string": "Y4 Fe34 N6\n1.0\n4.324256 -7.489830 0.000000\n4.324256 7.489830 0.000000\n0.000000 0.000000 8.383774\nY Fe N\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.381460 0.052880 0.250000 Fe\n0.618540 0.947120 0.750000 Fe\n0.947120 0.328580 0.250000 Fe\n0.052880 0.381460 0.750000 Fe\n0.052880 0.671420 0.750000 Fe\n0.947120 0.618540 0.250000 Fe\n0.671420 0.618540 0.250000 Fe\n0.328580 0.947120 0.750000 Fe\n0.328580 0.381460 0.750000 Fe\n0.671420 0.052880 0.250000 Fe\n0.618540 0.671420 0.750000 Fe\n0.381460 0.328580 0.250000 Fe\n0.333333 0.666667 0.607963 Fe\n0.666667 0.333333 0.392037 Fe\n0.666667 0.333333 0.107963 Fe\n0.333333 0.666667 0.892037 Fe\n0.169256 0.338511 0.020710 Fe\n0.830744 0.661489 0.979290 Fe\n0.661489 0.830744 0.020710 Fe\n0.830744 0.661489 0.520710 Fe\n0.338511 0.169256 0.979290 Fe\n0.169256 0.338511 0.479290 Fe\n0.169256 0.830744 0.020710 Fe\n0.338511 0.169256 0.520710 Fe\n0.830744 0.169256 0.979290 Fe\n0.661489 0.830744 0.479290 Fe\n0.830744 0.169256 0.520710 Fe\n0.169256 0.830744 0.479290 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164044 0.328088 0.250000 N\n0.835956 0.671912 0.750000 N\n0.671912 0.835956 0.250000 N\n0.328088 0.164044 0.750000 N\n0.164044 0.835956 0.250000 N\n0.835956 0.164044 0.750000 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Fe",
"N"
],
"chemical_system": "Fe-N-Y",
"density": 7.150127659138381,
"density_atomic": 0.08102140333124248,
"volume": 543.0663774128096,
"volume_molar": 7.432777651825509,
"formula_full": "Y4 Fe34 N6",
"formula_reduced": "Y2Fe17N3",
"formula_anonymous": "A2B3C17",
"energy": -375.9972094600001,
"energy_per_atom": -8.54539112409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.83120946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.0283263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.323000Z",
"spacegroup": 194
},
{
"id": "mp-1044337",
"created_at": "2022-09-04T14:39:58.491755Z",
"structure_string": "Mn12 Zn4 O28\n1.0\n5.552359 0.000000 0.000000\n0.000000 9.344387 0.000000\n0.000000 0.000000 10.447421\nMn Zn O\n12 4 28\ndirect\n0.727332 0.706343 0.977219 Mn\n0.227332 0.793657 0.022781 Mn\n0.272668 0.293657 0.477219 Mn\n0.772668 0.206343 0.522781 Mn\n0.727484 0.760153 0.250000 Mn\n0.227484 0.739847 0.750000 Mn\n0.272516 0.239847 0.750000 Mn\n0.772516 0.260153 0.250000 Mn\n0.227332 0.793657 0.477219 Mn\n0.727332 0.706343 0.522781 Mn\n0.772668 0.206343 0.977219 Mn\n0.272668 0.293657 0.022781 Mn\n0.382467 0.009689 0.250000 Zn\n0.882467 0.490311 0.750000 Zn\n0.617533 0.990311 0.750000 Zn\n0.117533 0.509689 0.250000 Zn\n0.040194 0.289527 0.881031 O\n0.540194 0.210473 0.118969 O\n0.959806 0.710473 0.381031 O\n0.459806 0.789527 0.618969 O\n0.959806 0.710473 0.118969 O\n0.459806 0.789527 0.881031 O\n0.040194 0.289527 0.618969 O\n0.540194 0.210473 0.381031 O\n0.501012 0.277088 0.884257 O\n0.001012 0.222912 0.115743 O\n0.498988 0.722912 0.384257 O\n0.998988 0.777088 0.615743 O\n0.498988 0.722912 0.115743 O\n0.998988 0.777088 0.884257 O\n0.501012 0.277088 0.615743 O\n0.001012 0.222912 0.384257 O\n0.780883 0.447164 0.250000 O\n0.280883 0.052836 0.750000 O\n0.219117 0.552836 0.750000 O\n0.719117 0.947164 0.250000 O\n0.772396 0.033418 0.587902 O\n0.272396 0.466582 0.412098 O\n0.227604 0.966582 0.087902 O\n0.727604 0.533418 0.912098 O\n0.227604 0.966582 0.412098 O\n0.727604 0.533418 0.587902 O\n0.772396 0.033418 0.912098 O\n0.272396 0.466582 0.087902 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.1934905937378595,
"density_atomic": 0.081173678200909,
"volume": 542.0476313897931,
"volume_molar": 7.418834397395292,
"formula_full": "Mn12 Zn4 O28",
"formula_reduced": "Mn3ZnO7",
"formula_anonymous": "AB3C7",
"energy": -319.65239642,
"energy_per_atom": -7.264827191363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.40039642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9992164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.840000Z",
"spacegroup": 62
},
{
"id": "mp-555857",
"created_at": "2022-09-04T14:39:58.504275Z",
"structure_string": "Ba2 V2 S6\n1.0\n3.375547 -5.905340 0.000000\n3.375547 5.905340 0.000000\n0.000000 0.000000 5.632233\nBa V S\n2 2 6\ndirect\n0.331291 0.668709 0.250000 Ba\n0.668709 0.331291 0.750000 Ba\n0.961105 0.961105 0.500000 V\n0.038895 0.038895 0.000000 V\n0.839032 0.160968 0.250000 S\n0.166106 0.329265 0.738567 S\n0.160968 0.839032 0.750000 S\n0.670735 0.833894 0.761433 S\n0.833894 0.670735 0.238567 S\n0.329265 0.166106 0.261433 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"V",
"S"
],
"chemical_system": "Ba-S-V",
"density": 4.207324093345653,
"density_atomic": 0.0445348839514083,
"volume": 224.5430797778867,
"volume_molar": 13.52230033106343,
"formula_full": "Ba2 V2 S6",
"formula_reduced": "BaVS3",
"formula_anonymous": "ABC3",
"energy": -63.48760177,
"energy_per_atom": -6.348760177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.46960177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2586917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.943000Z",
"spacegroup": 20
},
{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.196230390489083,
"density_atomic": 0.08759023282701099,
"volume": 1781.0204969782073,
"volume_molar": 6.875356493107641,
"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
"formula_anonymous": "AB7C8D23",
"energy": -1207.02044449,
"energy_per_atom": -7.7373105416025645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1089.11644449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
},
{
"id": "mp-1202126",
"created_at": "2022-09-04T14:39:58.408509Z",
"structure_string": "Hg6 N8 Cl20 O4\n1.0\n0.000000 3.448264 0.000000\n0.000000 0.000000 16.587408\n22.200534 0.000000 0.000000\nHg N Cl O\n6 8 20 4\ndirect\n0.500000 0.989567 0.603217 Hg\n0.500000 0.010433 0.396783 Hg\n0.500000 0.989567 0.896783 Hg\n0.500000 0.010433 0.103217 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.282722 0.478882 N\n0.000000 0.717278 0.521118 N\n0.000000 0.282722 0.021118 N\n0.000000 0.717278 0.978882 N\n0.000000 0.521029 0.750000 N\n0.000000 0.478971 0.250000 N\n0.000000 0.230625 0.750000 N\n0.000000 0.769375 0.250000 N\n0.500000 0.122560 0.638777 Cl\n0.500000 0.877440 0.361223 Cl\n0.500000 0.122560 0.861223 Cl\n0.500000 0.877440 0.138777 Cl\n0.500000 0.848074 0.611153 Cl\n0.500000 0.151926 0.388847 Cl\n0.500000 0.848074 0.888847 Cl\n0.500000 0.151926 0.111153 Cl\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.921781 0.750000 Cl\n0.000000 0.078219 0.250000 Cl\n0.500000 0.434146 0.590509 Cl\n0.500000 0.565854 0.409491 Cl\n0.500000 0.434146 0.909491 Cl\n0.500000 0.565854 0.090509 Cl\n0.000000 0.659859 0.579505 Cl\n0.000000 0.340141 0.420495 Cl\n0.000000 0.659859 0.920495 Cl\n0.000000 0.340141 0.079505 Cl\n0.500000 0.521270 0.750000 O\n0.500000 0.478730 0.250000 O\n0.000000 0.828172 0.750000 O\n0.000000 0.171828 0.250000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O",
"density": 2.7313198513640526,
"density_atomic": 0.029925481058056556,
"volume": 1269.8208568904397,
"volume_molar": 20.123789316258012,
"formula_full": "Hg6 N8 Cl20 O4",
"formula_reduced": "Hg3N4(Cl5O)2",
"formula_anonymous": "A2B3C4D10",
"energy": -111.91817202,
"energy_per_atom": -2.9452150531578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.89017202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.6888534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.490000Z",
"spacegroup": 51
},
{
"id": "mp-1213340",
"created_at": "2022-09-04T14:39:58.625496Z",
"structure_string": "Eu4 Co2 Ru2 O12\n1.0\n4.490389 0.000000 -3.114603\n0.000000 5.785895 0.000000\n4.491742 0.000000 6.347757\nEu Co Ru O\n4 2 2 12\ndirect\n0.017371 0.432560 0.251084 Eu\n0.982629 0.567440 0.748916 Eu\n0.482629 0.932560 0.248916 Eu\n0.517371 0.067440 0.751084 Eu\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.184786 0.709095 0.052854 O\n0.815214 0.290905 0.947146 O\n0.315214 0.209095 0.447146 O\n0.684786 0.790905 0.552854 O\n0.298518 0.189050 0.046145 O\n0.701482 0.810950 0.953855 O\n0.201482 0.689050 0.453855 O\n0.798518 0.310950 0.546145 O\n0.903098 0.030216 0.246379 O\n0.096902 0.969784 0.753621 O\n0.596902 0.530216 0.253621 O\n0.403098 0.469784 0.746379 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Eu",
"Co",
"Ru",
"O"
],
"chemical_system": "Co-Eu-O-Ru",
"density": 7.563345046962544,
"density_atomic": 0.08134538985348187,
"volume": 245.86519329520343,
"volume_molar": 7.403174010041616,
"formula_full": "Eu4 Co2 Ru2 O12",
"formula_reduced": "Eu2CoRuO6",
"formula_anonymous": "ABC2D6",
"energy": -180.12793218000002,
"energy_per_atom": -9.006396609000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.60793218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0033202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.725000Z",
"spacegroup": 14
}
]
}