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=-created_at&page=1729",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1727",
"results": [
{
"id": "mp-9092",
"created_at": "2022-09-04T14:47:09.716808Z",
"structure_string": "Er8 S12\n1.0\n3.908275 0.000000 0.000000\n0.000000 10.942215 0.000000\n0.000000 3.608521 10.608134\nEr S\n8 12\ndirect\n0.250000 0.660590 0.916370 Er\n0.750000 0.339410 0.083630 Er\n0.250000 0.543721 0.309868 Er\n0.750000 0.456279 0.690132 Er\n0.250000 0.182672 0.496923 Er\n0.750000 0.817328 0.503077 Er\n0.250000 0.932324 0.168431 Er\n0.750000 0.067676 0.831569 Er\n0.250000 0.610293 0.537132 S\n0.750000 0.389707 0.462868 S\n0.250000 0.309244 0.249489 S\n0.750000 0.690756 0.750511 S\n0.250000 0.977221 0.387042 S\n0.750000 0.022779 0.612958 S\n0.250000 0.418155 0.901595 S\n0.750000 0.581845 0.098405 S\n0.750000 0.753909 0.276952 S\n0.250000 0.246091 0.723048 S\n0.750000 0.101865 0.063597 S\n0.250000 0.898135 0.936403 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Er",
"S"
],
"chemical_system": "Er-S",
"density": 6.306199610541228,
"density_atomic": 0.044085994303005055,
"volume": 453.65881650619207,
"volume_molar": 13.6599862500765,
"formula_full": "Er8 S12",
"formula_reduced": "Er2S3",
"formula_anonymous": "A2B3",
"energy": -133.33528746,
"energy_per_atom": -6.6667643729999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.29928746,
"band_gap": 1.1633,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.658000Z",
"spacegroup": 11
},
{
"id": "mp-1220860",
"created_at": "2022-09-04T14:47:09.715462Z",
"structure_string": "Na10 Eu2 Ta2 As8\n1.0\n8.326089 4.781339 0.000000\n-8.326089 4.781339 0.000000\n0.000000 0.080263 7.492080\nNa Eu Ta As\n10 2 2 8\ndirect\n0.471693 0.533421 0.386833 Na\n0.471085 0.939083 0.386636 Na\n0.533421 0.471693 0.886833 Na\n0.939083 0.471085 0.886636 Na\n0.853188 0.138958 0.216258 Na\n0.849567 0.711827 0.209764 Na\n0.289504 0.146800 0.221360 Na\n0.138958 0.853188 0.716258 Na\n0.146800 0.289504 0.721360 Na\n0.711827 0.849567 0.709764 Na\n0.059604 0.531234 0.390740 Eu\n0.531234 0.059604 0.890740 Eu\n0.663950 0.333203 0.499448 Ta\n0.333203 0.663950 0.999448 Ta\n0.193463 0.810071 0.106974 As\n0.188438 0.382261 0.112666 As\n0.619053 0.814103 0.097604 As\n0.810071 0.193463 0.606974 As\n0.814103 0.619053 0.597604 As\n0.382261 0.188438 0.612666 As\n0.669042 0.330450 0.166418 As\n0.330450 0.669042 0.666418 As\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Ta",
"As"
],
"chemical_system": "As-Eu-Na-Ta",
"density": 4.161929145561566,
"density_atomic": 0.0368807457060111,
"volume": 596.5172227093627,
"volume_molar": 16.32868491327296,
"formula_full": "Na10 Eu2 Ta2 As8",
"formula_reduced": "Na5EuTaAs4",
"formula_anonymous": "ABC4D5",
"energy": -108.21235371,
"energy_per_atom": -4.9187433504545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.21235371,
"band_gap": 0.2490000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.422000Z",
"spacegroup": 9
},
{
"id": "mp-1212122",
"created_at": "2022-09-04T14:47:09.708834Z",
"structure_string": "In8 Cl16\n1.0\n7.702639 0.000000 0.000000\n0.000000 10.195606 0.000000\n0.000000 0.000000 10.519133\nIn Cl\n8 16\ndirect\n0.750000 0.685915 0.500000 In\n0.250000 0.314085 0.500000 In\n0.750000 0.814085 0.000000 In\n0.250000 0.185915 0.000000 In\n0.177455 0.750000 0.750000 In\n0.822545 0.250000 0.250000 In\n0.322545 0.750000 0.250000 In\n0.677455 0.250000 0.750000 In\n0.494282 0.814095 0.538706 Cl\n0.505718 0.185905 0.461294 Cl\n0.005718 0.814095 0.461294 Cl\n0.005718 0.685905 0.038706 Cl\n0.994282 0.185905 0.538706 Cl\n0.994282 0.314095 0.961294 Cl\n0.494282 0.685905 0.961294 Cl\n0.505718 0.314095 0.038706 Cl\n0.834942 0.556737 0.680089 Cl\n0.165058 0.443263 0.319911 Cl\n0.665058 0.556737 0.319911 Cl\n0.665058 0.943263 0.180089 Cl\n0.334942 0.443263 0.680089 Cl\n0.334942 0.056737 0.819911 Cl\n0.834942 0.943263 0.819911 Cl\n0.165058 0.056737 0.180089 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"In",
"Cl"
],
"chemical_system": "Cl-In",
"density": 2.98658292949008,
"density_atomic": 0.02905217871521914,
"volume": 826.0998335187671,
"volume_molar": 20.728706163594094,
"formula_full": "In8 Cl16",
"formula_reduced": "InCl2",
"formula_anonymous": "AB2",
"energy": -85.6864329,
"energy_per_atom": -3.5702680375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.8624329,
"band_gap": 3.0226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.393000Z",
"spacegroup": 52
},
{
"id": "mp-1074388",
"created_at": "2022-09-04T14:47:09.708791Z",
"structure_string": "Mg16 Si12\n1.0\n6.502540 0.543734 2.534508\n-1.871403 12.116358 -4.766761\n-0.203438 -0.877519 6.961083\nMg Si\n16 12\ndirect\n0.093963 0.020335 0.648294 Mg\n0.438425 0.170673 0.885887 Mg\n0.127929 0.523218 0.694129 Mg\n0.423209 0.724704 0.859486 Mg\n0.138396 0.143302 0.323562 Mg\n0.803511 0.110309 0.125546 Mg\n0.164028 0.606462 0.172507 Mg\n0.735956 0.640894 0.015885 Mg\n0.212199 0.326085 0.765802 Mg\n0.771063 0.323591 0.630450 Mg\n0.083596 0.745692 0.687730 Mg\n0.771879 0.738476 0.498963 Mg\n0.540710 0.336246 0.319558 Mg\n0.089845 0.346333 0.227935 Mg\n0.457731 0.838355 0.406218 Mg\n0.040765 0.845654 0.189205 Mg\n0.851947 0.444104 0.062659 Si\n0.490683 0.502302 0.757738 Si\n0.765857 0.035144 0.453894 Si\n0.285604 0.956857 0.884511 Si\n0.471390 0.155658 0.477733 Si\n0.839940 0.222780 0.878473 Si\n0.421132 0.618362 0.406270 Si\n0.737878 0.861876 0.019442 Si\n0.479625 0.439937 0.057352 Si\n0.827666 0.530382 0.519733 Si\n0.415029 0.966001 0.195038 Si\n0.663204 0.962138 0.752825 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2352602100322665,
"density_atomic": 0.05192262434687317,
"volume": 539.2639596362426,
"volume_molar": 11.59829811330147,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -87.48260564,
"energy_per_atom": -3.124378772857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.33460564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.056000Z",
"spacegroup": 1
},
{
"id": "mp-1227465",
"created_at": "2022-09-04T14:47:09.707793Z",
"structure_string": "Ca4 Zn51\n1.0\n14.233055 -4.328058 0.000000\n14.233055 4.328058 0.000000\n12.916957 0.000000 7.379983\nCa Zn\n4 51\ndirect\n0.874995 0.874995 0.874995 Ca\n0.375492 0.375492 0.375492 Ca\n0.125005 0.125005 0.125005 Ca\n0.624508 0.624508 0.624508 Ca\n0.717756 0.479586 0.082728 Zn\n0.218860 0.978537 0.581223 Zn\n0.400850 0.158541 0.038927 Zn\n0.900362 0.660090 0.539431 Zn\n0.282244 0.520414 0.917272 Zn\n0.781140 0.021463 0.418777 Zn\n0.599150 0.841459 0.961073 Zn\n0.099638 0.339910 0.460569 Zn\n0.823128 0.237214 0.468615 Zn\n0.332386 0.729627 0.967371 Zn\n0.294289 0.414147 0.645103 Zn\n0.789120 0.908072 0.151188 Zn\n0.705711 0.585853 0.354897 Zn\n0.210880 0.091928 0.848812 Zn\n0.176872 0.762786 0.531385 Zn\n0.667614 0.270373 0.032629 Zn\n0.158541 0.038927 0.400850 Zn\n0.660090 0.539431 0.900362 Zn\n0.479586 0.082728 0.717756 Zn\n0.978537 0.581223 0.218860 Zn\n0.841459 0.961073 0.599150 Zn\n0.339910 0.460569 0.099638 Zn\n0.520414 0.917272 0.282244 Zn\n0.021463 0.418777 0.781140 Zn\n0.414147 0.645103 0.294289 Zn\n0.908072 0.151188 0.789120 Zn\n0.237214 0.468615 0.823128 Zn\n0.729627 0.967371 0.332386 Zn\n0.762786 0.531385 0.176872 Zn\n0.270373 0.032629 0.667614 Zn\n0.585853 0.354897 0.705711 Zn\n0.091928 0.848812 0.210880 Zn\n0.917272 0.282244 0.520414 Zn\n0.418777 0.781140 0.021463 Zn\n0.961073 0.599150 0.841459 Zn\n0.460569 0.099638 0.339910 Zn\n0.082728 0.717756 0.479586 Zn\n0.581223 0.218860 0.978537 Zn\n0.038927 0.400850 0.158541 Zn\n0.539431 0.900362 0.660090 Zn\n0.354897 0.705711 0.585853 Zn\n0.848812 0.210880 0.091928 Zn\n0.531385 0.176872 0.762786 Zn\n0.032629 0.667614 0.270373 Zn\n0.468615 0.823128 0.237214 Zn\n0.967371 0.332386 0.729627 Zn\n0.645103 0.294289 0.414147 Zn\n0.151188 0.789120 0.908072 Zn\n0.000000 0.000000 0.000000 Zn\n0.750141 0.750141 0.750141 Zn\n0.249859 0.249859 0.249859 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 6.385063295813661,
"density_atomic": 0.06049035492887252,
"volume": 909.2358618935475,
"volume_molar": 9.955538807932479,
"formula_full": "Ca4 Zn51",
"formula_reduced": "Ca4Zn51",
"formula_anonymous": "A4B51",
"energy": -80.70976853,
"energy_per_atom": -1.467450336909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70976853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.261000Z",
"spacegroup": 148
},
{
"id": "mp-1096485",
"created_at": "2022-09-04T14:47:09.704463Z",
"structure_string": "Ti2 Nb1 Pt1\n1.0\n-4.648099 5.504962 7.777895\n4.648099 -5.504962 7.777895\n4.648099 5.504962 -7.777895\nTi Nb Pt\n2 1 1\ndirect\n0.000000 0.242777 0.242777 Ti\n0.000000 0.757223 0.757223 Ti\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"Pt"
],
"chemical_system": "Nb-Pt-Ti",
"density": 0.800417781890706,
"density_atomic": 0.005024677922230094,
"volume": 796.0709247259945,
"volume_molar": 119.85127909108259,
"formula_full": "Ti2 Nb1 Pt1",
"formula_reduced": "Ti2NbPt",
"formula_anonymous": "ABC2",
"energy": -20.07983433,
"energy_per_atom": -5.0199585825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.07983433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0713588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.112000Z",
"spacegroup": 71
},
{
"id": "mp-1182106",
"created_at": "2022-09-04T14:47:09.701113Z",
"structure_string": "Fe4 H8 Cl20 O12\n1.0\n6.557638 0.000000 0.000000\n0.000000 8.531465 0.000000\n0.000000 0.000000 19.090682\nFe H Cl O\n4 8 20 12\ndirect\n0.884270 0.250000 0.088506 Fe\n0.615730 0.250000 0.588506 Fe\n0.115730 0.750000 0.911494 Fe\n0.384270 0.750000 0.411494 Fe\n0.533057 0.060002 0.346234 H\n0.966943 0.439998 0.846234 H\n0.466943 0.560002 0.653766 H\n0.033057 0.939998 0.153766 H\n0.466943 0.939998 0.653766 H\n0.033057 0.560002 0.153766 H\n0.533057 0.439998 0.346234 H\n0.966943 0.060002 0.846234 H\n0.215919 0.250000 0.109436 Cl\n0.284081 0.250000 0.609436 Cl\n0.784081 0.750000 0.890564 Cl\n0.715919 0.750000 0.390564 Cl\n0.679380 0.250000 0.289236 Cl\n0.820620 0.250000 0.789236 Cl\n0.320620 0.750000 0.710764 Cl\n0.179380 0.750000 0.210764 Cl\n0.756663 0.029815 0.142631 Cl\n0.743337 0.470185 0.642631 Cl\n0.243337 0.529815 0.857369 Cl\n0.256663 0.970185 0.357369 Cl\n0.243337 0.970185 0.857369 Cl\n0.256663 0.529815 0.357369 Cl\n0.756663 0.470185 0.142631 Cl\n0.743337 0.029815 0.642631 Cl\n0.602911 0.250000 0.984856 Cl\n0.897089 0.250000 0.484856 Cl\n0.397089 0.750000 0.015144 Cl\n0.102911 0.750000 0.515144 Cl\n0.860521 0.250000 0.989984 O\n0.639479 0.250000 0.489984 O\n0.139479 0.750000 0.010016 O\n0.360521 0.750000 0.510016 O\n0.181851 0.594375 0.162298 O\n0.318149 0.905625 0.662298 O\n0.818149 0.094375 0.837702 O\n0.681851 0.405625 0.337702 O\n0.818149 0.405625 0.837702 O\n0.681851 0.094375 0.337702 O\n0.181851 0.905625 0.162298 O\n0.318149 0.594375 0.662298 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Fe",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-O",
"density": 1.760732583701887,
"density_atomic": 0.04119648674806854,
"volume": 1068.0522411795928,
"volume_molar": 14.618093035038582,
"formula_full": "Fe4 H8 Cl20 O12",
"formula_reduced": "FeH2Cl5O3",
"formula_anonymous": "AB2C3D5",
"energy": -182.9322945,
"energy_per_atom": -4.157552147727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.6642945,
"band_gap": 2.0017,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.993000Z",
"spacegroup": 62
},
{
"id": "mp-776134",
"created_at": "2022-09-04T14:47:09.700557Z",
"structure_string": "Li8 Mn2 V6 P16 O56\n1.0\n4.872222 0.000000 0.000000\n-0.059228 8.286431 0.000000\n-0.664521 -0.203966 26.670351\nLi Mn V P O\n8 2 6 16 56\ndirect\n0.160263 0.638579 0.668775 Li\n0.160712 0.639487 0.168872 Li\n0.338784 0.137034 0.580939 Li\n0.337140 0.137823 0.081612 Li\n0.660254 0.638622 0.918887 Li\n0.661290 0.639266 0.418698 Li\n0.838756 0.137836 0.831315 Li\n0.837091 0.137771 0.331183 Li\n0.149841 0.000920 0.183006 Mn\n0.649268 0.000620 0.432802 Mn\n0.148327 0.000155 0.682055 V\n0.350746 0.499781 0.567890 V\n0.351499 0.501318 0.068165 V\n0.648431 0.000548 0.932381 V\n0.851005 0.500467 0.817939 V\n0.851577 0.500620 0.318164 V\n0.138730 0.820348 0.869526 P\n0.170756 0.216523 0.978603 P\n0.140901 0.822377 0.369424 P\n0.168980 0.215432 0.477815 P\n0.330562 0.715923 0.771456 P\n0.361254 0.318999 0.880570 P\n0.332505 0.712901 0.271659 P\n0.361146 0.319424 0.379340 P\n0.638775 0.819691 0.619119 P\n0.670522 0.215881 0.728416 P\n0.640914 0.822798 0.119788 P\n0.669448 0.216002 0.228022 P\n0.832347 0.713286 0.521432 P\n0.860451 0.318995 0.630449 P\n0.830865 0.715762 0.021565 P\n0.861480 0.319632 0.129469 P\n0.004420 0.156134 0.626289 O\n0.054873 0.461148 0.620649 O\n0.094395 0.321967 0.848662 O\n0.001872 0.157944 0.123826 O\n0.053728 0.464201 0.120733 O\n0.143076 0.565726 0.770740 O\n0.090474 0.325127 0.348665 O\n0.125343 0.674075 0.538403 O\n0.219199 0.847145 0.811778 O\n0.142481 0.563834 0.271920 O\n0.186905 0.304551 0.528265 O\n0.124361 0.675583 0.037224 O\n0.282704 0.347130 0.938284 O\n0.222534 0.846988 0.311719 O\n0.190566 0.304713 0.028632 O\n0.310321 0.803066 0.721436 O\n0.355228 0.066937 0.979021 O\n0.281746 0.344550 0.437876 O\n0.375625 0.175988 0.712636 O\n0.317116 0.795987 0.221310 O\n0.405585 0.822409 0.901240 O\n0.353304 0.065770 0.479381 O\n0.369343 0.175765 0.213844 O\n0.407099 0.823828 0.402166 O\n0.446081 0.961474 0.629265 O\n0.504915 0.156144 0.876370 O\n0.494235 0.656174 0.623409 O\n0.448480 0.964576 0.129639 O\n0.555152 0.461649 0.870629 O\n0.501240 0.157891 0.373685 O\n0.496329 0.658636 0.123668 O\n0.553606 0.463553 0.370608 O\n0.593710 0.321627 0.598735 O\n0.624551 0.675954 0.787260 O\n0.643080 0.563460 0.521425 O\n0.590757 0.325306 0.098652 O\n0.689747 0.303246 0.778797 O\n0.624418 0.672935 0.288428 O\n0.720101 0.846105 0.561606 O\n0.642456 0.566249 0.020934 O\n0.688185 0.306282 0.278058 O\n0.810463 0.803049 0.971457 O\n0.782295 0.346894 0.688434 O\n0.721653 0.847825 0.061897 O\n0.875907 0.176356 0.962753 O\n0.817425 0.796394 0.471260 O\n0.855604 0.066576 0.728909 O\n0.782247 0.344867 0.187711 O\n0.868957 0.175468 0.463662 O\n0.905457 0.822262 0.651196 O\n0.853611 0.066252 0.229449 O\n0.946140 0.961870 0.879492 O\n0.993776 0.656729 0.873523 O\n0.907475 0.824170 0.152204 O\n0.948405 0.964212 0.379390 O\n0.996626 0.658102 0.373459 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.872402550944895,
"density_atomic": 0.08172583264025772,
"volume": 1076.7709200022473,
"volume_molar": 7.368711416509356,
"formula_full": "Li8 Mn2 V6 P16 O56",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -688.68133185,
"energy_per_atom": -7.825924225568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.67333185,
"band_gap": 0.2330000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.000232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.067000Z",
"spacegroup": 1
},
{
"id": "mp-30086",
"created_at": "2022-09-04T14:47:09.697697Z",
"structure_string": "Ge4 Cl16\n1.0\n7.028178 0.000000 0.000000\n0.000000 10.583650 0.000000\n0.000000 2.370817 10.407848\nGe Cl\n4 16\ndirect\n0.073038 0.251992 0.859254 Ge\n0.573038 0.748008 0.640746 Ge\n0.926962 0.748008 0.140746 Ge\n0.426962 0.251992 0.359254 Ge\n0.360014 0.197310 0.910198 Cl\n0.860014 0.802690 0.589802 Cl\n0.639986 0.802690 0.089802 Cl\n0.139986 0.197310 0.410198 Cl\n0.568440 0.298931 0.519898 Cl\n0.068440 0.701069 0.980102 Cl\n0.431560 0.701069 0.480102 Cl\n0.931560 0.298931 0.019898 Cl\n0.429121 0.416853 0.202008 Cl\n0.929121 0.583147 0.297992 Cl\n0.570879 0.583147 0.797992 Cl\n0.070879 0.416853 0.702008 Cl\n0.571318 0.095008 0.304478 Cl\n0.071318 0.904992 0.195522 Cl\n0.428682 0.904992 0.695522 Cl\n0.928682 0.095008 0.804478 Cl\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge",
"density": 1.839924604724545,
"density_atomic": 0.025833951096906723,
"volume": 774.1750352076318,
"volume_molar": 23.31095517449157,
"formula_full": "Ge4 Cl16",
"formula_reduced": "GeCl4",
"formula_anonymous": "AB4",
"energy": -76.47441504,
"energy_per_atom": -3.823720752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.65041504,
"band_gap": 4.1525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.035000Z",
"spacegroup": 14
},
{
"id": "mp-976155",
"created_at": "2022-09-04T14:47:09.696957Z",
"structure_string": "Ho1 Lu1 Rh2\n1.0\n0.000000 3.390290 3.390290\n3.390290 0.000000 3.390290\n3.390290 3.390290 0.000000\nHo Lu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Lu",
"Rh"
],
"chemical_system": "Ho-Lu-Rh",
"density": 11.627039049357531,
"density_atomic": 0.05132387631652376,
"volume": 77.93643596464277,
"volume_molar": 11.733604692795128,
"formula_full": "Ho1 Lu1 Rh2",
"formula_reduced": "HoLuRh2",
"formula_anonymous": "ABC2",
"energy": -27.67236971,
"energy_per_atom": -6.9180924275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.67236971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.829000Z",
"spacegroup": 225
},
{
"id": "mp-1217295",
"created_at": "2022-09-04T14:47:09.694340Z",
"structure_string": "Th2 Si3 Ru1\n1.0\n-2.037036 2.100617 7.223572\n2.037036 -2.100617 7.223572\n2.037036 2.100617 -7.223572\nTh Si Ru\n2 3 1\ndirect\n0.747479 0.247479 0.500000 Th\n0.001661 0.001661 0.000000 Th\n0.582883 0.582883 0.000000 Si\n0.331661 0.831661 0.500000 Si\n0.418655 0.418655 0.000000 Si\n0.167661 0.667661 0.500000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-Th",
"density": 8.72178861215512,
"density_atomic": 0.04852814303660889,
"volume": 123.63959600666549,
"volume_molar": 12.409584177694557,
"formula_full": "Th2 Si3 Ru1",
"formula_reduced": "Th2Si3Ru",
"formula_anonymous": "AB2C3",
"energy": -44.85616293,
"energy_per_atom": -7.476027155000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.06916293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.707000Z",
"spacegroup": 44
},
{
"id": "mp-1203475",
"created_at": "2022-09-04T14:47:09.694297Z",
"structure_string": "Tm12 In4 S24\n1.0\n3.822795 0.000000 0.000000\n0.000000 13.259051 0.000000\n0.000000 0.000000 16.499575\nTm In S\n12 4 24\ndirect\n0.253534 0.035846 0.775941 Tm\n0.253534 0.964154 0.224059 Tm\n0.746466 0.464154 0.275941 Tm\n0.746466 0.535846 0.724059 Tm\n0.264743 0.246395 0.611271 Tm\n0.264743 0.753605 0.388729 Tm\n0.735257 0.253605 0.111271 Tm\n0.735257 0.746395 0.888729 Tm\n0.747664 0.309448 0.856170 Tm\n0.747664 0.690552 0.143830 Tm\n0.252336 0.190552 0.356170 Tm\n0.252336 0.809448 0.643830 Tm\n0.753045 0.000000 0.500000 In\n0.246955 0.500000 0.000000 In\n0.390807 0.500000 0.500000 In\n0.609193 0.000000 0.000000 In\n0.769639 0.396443 0.594748 S\n0.769639 0.603557 0.405252 S\n0.230361 0.103557 0.094748 S\n0.230361 0.896443 0.905252 S\n0.246597 0.305511 0.979929 S\n0.246597 0.694489 0.020071 S\n0.753403 0.194489 0.479929 S\n0.753403 0.805511 0.520071 S\n0.750621 0.107980 0.882916 S\n0.750621 0.892020 0.117084 S\n0.249379 0.392020 0.382916 S\n0.249379 0.607980 0.617084 S\n0.760075 0.179230 0.716843 S\n0.760075 0.820770 0.283157 S\n0.239925 0.320770 0.216843 S\n0.239925 0.679230 0.783157 S\n0.249314 0.384190 0.756429 S\n0.249314 0.615810 0.243571 S\n0.750686 0.115810 0.256429 S\n0.750686 0.884190 0.743571 S\n0.253909 0.020920 0.606634 S\n0.253909 0.979080 0.393366 S\n0.746091 0.479080 0.106634 S\n0.746091 0.520920 0.893366 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tm",
"In",
"S"
],
"chemical_system": "In-S-Tm",
"density": 6.465065913040253,
"density_atomic": 0.04782927338978476,
"volume": 836.3079169950988,
"volume_molar": 12.590909987117204,
"formula_full": "Tm12 In4 S24",
"formula_reduced": "Tm3InS6",
"formula_anonymous": "AB3C6",
"energy": -241.99505268,
"energy_per_atom": -6.049876317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.92305268,
"band_gap": 1.1399999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.090000Z",
"spacegroup": 18
}
]
}