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{
"id": "mp-1120730",
"created_at": "2022-09-04T14:44:09.258746Z",
"structure_string": "K6 Cu8 S8\n1.0\n3.827509 0.000000 0.000000\n0.000000 7.864518 0.000000\n0.000000 0.000000 15.697179\nK Cu S\n6 8 8\ndirect\n0.500000 0.017602 0.230670 K\n0.500000 0.982398 0.769330 K\n0.500000 0.482398 0.730670 K\n0.500000 0.517602 0.269330 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.071244 0.415136 Cu\n0.000000 0.928756 0.584864 Cu\n0.000000 0.428756 0.915136 Cu\n0.000000 0.571244 0.084864 Cu\n0.500000 0.348632 0.059880 Cu\n0.500000 0.651368 0.940120 Cu\n0.500000 0.151368 0.559880 Cu\n0.500000 0.848632 0.440120 Cu\n0.000000 0.300250 0.140492 S\n0.000000 0.699750 0.859508 S\n0.000000 0.199750 0.640492 S\n0.000000 0.800250 0.359508 S\n0.500000 0.226627 0.415832 S\n0.500000 0.773373 0.584168 S\n0.500000 0.273373 0.915832 S\n0.500000 0.726627 0.084168 S\n",
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"spacegroup": 55
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{
"id": "mp-1120729",
"created_at": "2022-09-04T14:47:18.684951Z",
"structure_string": "Rb4 Ge4 Cl12\n1.0\n7.437497 0.000000 0.000000\n0.000000 8.028934 0.000000\n0.000000 0.000000 10.930080\nRb Ge Cl\n4 4 12\ndirect\n0.974854 0.424274 0.750128 Rb\n0.474854 0.075726 0.250128 Rb\n0.525146 0.924274 0.750128 Rb\n0.025146 0.575726 0.250128 Rb\n0.485598 0.469592 0.519688 Ge\n0.514402 0.530408 0.019688 Ge\n0.014402 0.969592 0.519688 Ge\n0.985598 0.030408 0.019688 Ge\n0.330024 0.777882 0.039813 Cl\n0.169976 0.277882 0.039813 Cl\n0.830024 0.722118 0.539813 Cl\n0.285869 0.819235 0.470926 Cl\n0.214131 0.319235 0.470926 Cl\n0.785869 0.680765 0.970926 Cl\n0.427982 0.497467 0.734644 Cl\n0.714131 0.180765 0.970926 Cl\n0.927982 0.002533 0.234644 Cl\n0.572018 0.502533 0.234644 Cl\n0.072018 0.997467 0.734644 Cl\n0.669976 0.222118 0.539813 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Ge-Rb",
"density": 2.6913626247610645,
"density_atomic": 0.030642342570249358,
"volume": 652.6916130563071,
"volume_molar": 19.65300383348268,
"formula_full": "Rb4 Ge4 Cl12",
"formula_reduced": "RbGeCl3",
"formula_anonymous": "ABC3",
"energy": -78.27466552,
"energy_per_atom": -3.913733276,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 2.5704,
"is_gap_direct": true,
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"total_magnetization": 2.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.404000Z",
"spacegroup": 33
},
{
"id": "mp-1120728",
"created_at": "2022-09-04T14:43:10.050442Z",
"structure_string": "Ga4 Se4 Cl4\n1.0\n3.861142 0.000000 0.000000\n0.000000 5.661073 0.000000\n0.000000 0.000000 15.693245\nGa Se Cl\n4 4 4\ndirect\n0.500000 0.527246 0.192826 Ga\n0.000000 0.972754 0.692826 Ga\n0.000000 0.027246 0.307174 Ga\n0.500000 0.472754 0.807174 Ga\n0.500000 0.244269 0.673227 Se\n0.000000 0.744269 0.826773 Se\n0.000000 0.255731 0.173227 Se\n0.500000 0.755731 0.326773 Se\n0.500000 0.239004 0.917522 Cl\n0.000000 0.739004 0.582478 Cl\n0.500000 0.760996 0.082478 Cl\n0.000000 0.260996 0.417522 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Ga-Se",
"density": 3.5655005646672406,
"density_atomic": 0.03498275126163138,
"volume": 343.02619340181633,
"volume_molar": 17.214600175272675,
"formula_full": "Ga4 Se4 Cl4",
"formula_reduced": "GaSeCl",
"formula_anonymous": "ABC",
"energy": -48.07857839,
"energy_per_atom": -4.006548199166667,
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"energy_uncorrected": -43.73457839,
"band_gap": 2.51,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.675000Z",
"spacegroup": 58
},
{
"id": "mp-1120727",
"created_at": "2022-09-04T14:47:56.563409Z",
"structure_string": "Ta1 In3 Se4\n1.0\n-3.974849 3.974849 3.974849\n3.974849 -3.974849 3.974849\n3.974849 3.974849 -3.974849\nTa In Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.350901 0.000000 0.000000 Se\n0.000000 0.000000 0.350901 Se\n0.649099 0.649099 0.649099 Se\n0.000000 0.350901 0.000000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"In",
"Se"
],
"chemical_system": "In-Se-Ta",
"density": 5.560938428735581,
"density_atomic": 0.03184696794896792,
"volume": 251.20130785509392,
"volume_molar": 18.909620437493366,
"formula_full": "Ta1 In3 Se4",
"formula_reduced": "TaIn3Se4",
"formula_anonymous": "AB3C4",
"energy": -39.77345153,
"energy_per_atom": -4.97168144125,
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"updated_at": "2021-11-28T01:38:21.984000Z",
"spacegroup": 217
},
{
"id": "mp-1120726",
"created_at": "2022-09-04T14:45:35.469018Z",
"structure_string": "Rb6 Bi4 I18\n1.0\n7.438658 4.308751 0.000000\n-7.438658 4.308751 0.000000\n0.000000 0.535323 21.925147\nRb Bi I\n6 4 18\ndirect\n0.997235 0.002765 0.750000 Rb\n0.666575 0.330867 0.076604 Rb\n0.002765 0.997235 0.250000 Rb\n0.330867 0.666575 0.576604 Rb\n0.333425 0.669133 0.923396 Rb\n0.669133 0.333425 0.423396 Rb\n0.654535 0.323971 0.656210 Bi\n0.345465 0.676029 0.343790 Bi\n0.323971 0.654535 0.156210 Bi\n0.676029 0.345465 0.843790 Bi\n0.648366 0.813806 0.074570 I\n0.351634 0.186194 0.925430 I\n0.495817 0.998150 0.757157 I\n0.187360 0.855609 0.417278 I\n0.855609 0.187360 0.917278 I\n0.813806 0.648366 0.574570 I\n0.812640 0.144391 0.582722 I\n0.308250 0.149625 0.589623 I\n0.504183 0.001850 0.242843 I\n0.001850 0.504183 0.742843 I\n0.144391 0.812640 0.082722 I\n0.998150 0.495817 0.257157 I\n0.496547 0.503453 0.750000 I\n0.850375 0.691750 0.910377 I\n0.149625 0.308250 0.089623 I\n0.691750 0.850375 0.410377 I\n0.503453 0.496547 0.250000 I\n0.186194 0.351634 0.425430 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Bi",
"I"
],
"chemical_system": "Bi-I-Rb",
"density": 4.292369059781552,
"density_atomic": 0.019922302613447983,
"volume": 1405.4600285561066,
"volume_molar": 30.228136158994623,
"formula_full": "Rb6 Bi4 I18",
"formula_reduced": "Rb3Bi2I9",
"formula_anonymous": "A2B3C9",
"energy": -81.38032678,
"energy_per_atom": -2.9064402421428572,
"energy_above_hull": null,
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"energy_uncorrected": -74.55832678,
"band_gap": 2.3462,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.001000Z",
"spacegroup": 15
},
{
"id": "mp-1120725",
"created_at": "2022-09-04T14:46:00.244099Z",
"structure_string": "Cs2 Pb2 Br6\n1.0\n5.958140 -5.972599 0.000000\n5.958140 5.972599 0.000000\n0.000000 0.000000 6.028344\nCs Pb Br\n2 2 6\ndirect\n0.501097 0.498903 0.500000 Cs\n0.000223 0.999777 0.500000 Cs\n0.995876 0.504686 0.000000 Pb\n0.495314 0.004124 0.000000 Pb\n0.201150 0.212702 0.000000 Br\n0.473288 0.026384 0.500000 Br\n0.973616 0.526712 0.500000 Br\n0.292620 0.707380 0.000000 Br\n0.707518 0.292482 0.000000 Br\n0.787298 0.798850 0.000000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"Br"
],
"chemical_system": "Br-Cs-Pb",
"density": 4.488159605994858,
"density_atomic": 0.0233076193389994,
"volume": 429.0442474863802,
"volume_molar": 25.83764850631258,
"formula_full": "Cs2 Pb2 Br6",
"formula_reduced": "CsPbBr3",
"formula_anonymous": "ABC3",
"energy": -35.33006652,
"energy_per_atom": -3.533006652,
"energy_above_hull": null,
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"energy_uncorrected": -32.12606652,
"band_gap": 1.955,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.742000Z",
"spacegroup": 38
},
{
"id": "mp-1120724",
"created_at": "2022-09-04T14:47:22.951201Z",
"structure_string": "Ti4 Zn3 Sn1 O12\n1.0\n-3.779264 3.779264 3.779264\n3.779264 -3.779264 3.779264\n3.779264 3.779264 -3.779264\nTi Zn Sn O\n4 3 1 12\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.489925 0.302687 0.187238 O\n0.510075 0.697313 0.812762 O\n0.115449 0.302687 0.812762 O\n0.884551 0.697313 0.187238 O\n0.697313 0.812762 0.510075 O\n0.302687 0.187238 0.489925 O\n0.697313 0.187238 0.884551 O\n0.302687 0.812762 0.115449 O\n0.812762 0.115449 0.302687 O\n0.187238 0.884551 0.697313 O\n0.187238 0.489925 0.302687 O\n0.812762 0.510075 0.697313 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti-Zn",
"density": 5.3711870534464,
"density_atomic": 0.09262928518767376,
"volume": 215.9144374209358,
"volume_molar": 6.501335671325435,
"formula_full": "Ti4 Zn3 Sn1 O12",
"formula_reduced": "Ti4Zn3SnO12",
"formula_anonymous": "AB3C4D12",
"energy": -152.73041131,
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"updated_at": "2021-11-28T01:38:01.545000Z",
"spacegroup": 204
},
{
"id": "mp-1120723",
"created_at": "2022-09-04T14:41:48.440231Z",
"structure_string": "Ti4 Zn3 Sn1 O12\n1.0\n-3.869765 3.869765 3.869765\n3.869765 -3.869765 3.869765\n3.869765 3.869765 -3.869765\nTi Zn Sn O\n4 3 1 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.748557 0.251443 0.000000 O\n0.497113 0.748557 0.748557 O\n0.748557 0.000000 0.251443 O\n0.748557 0.748557 0.497113 O\n0.000000 0.251443 0.748557 O\n0.251443 0.000000 0.748557 O\n0.251443 0.251443 0.502887 O\n0.502887 0.251443 0.251443 O\n0.251443 0.502887 0.251443 O\n0.251443 0.748557 0.000000 O\n0.000000 0.748557 0.251443 O\n0.748557 0.497113 0.748557 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.0030885756663945,
"density_atomic": 0.0862812100720334,
"volume": 231.8001797065971,
"volume_molar": 6.979666551932116,
"formula_full": "Ti4 Zn3 Sn1 O12",
"formula_reduced": "Ti4Zn3SnO12",
"formula_anonymous": "AB3C4D12",
"energy": -146.15393228,
"energy_per_atom": -7.307696613999999,
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"updated_at": "2021-11-28T01:35:26.470000Z",
"spacegroup": 229
},
{
"id": "mp-1120722",
"created_at": "2022-09-04T14:48:17.722379Z",
"structure_string": "Cu3 O3\n1.0\n3.941219 0.000000 0.000000\n0.000000 3.941219 0.000000\n0.000000 0.000000 3.941219\nCu O\n3 3\ndirect\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.472822814105233,
"density_atomic": 0.09800755320748093,
"volume": 61.2197713710704,
"volume_molar": 6.144568008193402,
"formula_full": "Cu3 O3",
"formula_reduced": "CuO",
"formula_anonymous": "AB",
"energy": -30.78594428,
"energy_per_atom": -5.1309907133333335,
"energy_above_hull": null,
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"energy_uncorrected": -28.724944279999995,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:44.348000Z",
"spacegroup": 221
},
{
"id": "mp-1120721",
"created_at": "2022-09-04T14:39:30.822005Z",
"structure_string": "Rb2 Ge2 Br6\n1.0\n7.659493 0.000000 0.000000\n0.000000 6.244748 0.000000\n0.000000 2.609107 8.363805\nRb Ge Br\n2 2 6\ndirect\n0.750000 0.672455 0.700699 Rb\n0.250000 0.327545 0.299301 Rb\n0.750000 0.928242 0.125816 Ge\n0.250000 0.071758 0.874184 Ge\n0.750000 0.335268 0.115963 Br\n0.250000 0.664732 0.884037 Br\n0.495557 0.184713 0.675455 Br\n0.995557 0.815287 0.324545 Br\n0.004443 0.184713 0.675455 Br\n0.504443 0.815287 0.324545 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Ge-Rb",
"density": 3.3025290604946522,
"density_atomic": 0.024996612628585005,
"volume": 400.0542052871775,
"volume_molar": 24.09182735869319,
"formula_full": "Rb2 Ge2 Br6",
"formula_reduced": "RbGeBr3",
"formula_anonymous": "ABC3",
"energy": -35.12719443,
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"energy_uncorrected": -31.923194429999995,
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"updated_at": "2021-11-28T01:34:36.022000Z",
"spacegroup": 11
},
{
"id": "mp-1120720",
"created_at": "2022-09-04T14:43:12.358575Z",
"structure_string": "Li6 In2 Br12\n1.0\n-3.469123 -6.008697 0.000000\n-3.469123 6.008697 0.000000\n0.000000 0.000000 -12.715160\nLi In Br\n6 2 12\ndirect\n0.666667 0.333334 0.960187 Li\n0.666667 0.333334 0.539813 Li\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666666 0.039813 Li\n0.333333 0.666666 0.460187 Li\n0.666667 0.333334 0.250000 In\n0.333333 0.666666 0.750000 In\n0.655911 0.682757 0.876830 Br\n0.026846 0.344090 0.876830 Br\n0.317244 0.973155 0.876830 Br\n0.344089 0.026845 0.376830 Br\n0.682756 0.655910 0.376830 Br\n0.344089 0.317243 0.123170 Br\n0.682756 0.026845 0.123170 Br\n0.973154 0.655910 0.123170 Br\n0.655911 0.973155 0.623170 Br\n0.026846 0.682757 0.623170 Br\n0.973154 0.317243 0.376830 Br\n0.317244 0.344090 0.623170 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"In",
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],
"chemical_system": "Br-In-Li",
"density": 3.853437147125328,
"density_atomic": 0.03772924962048082,
"volume": 530.0927052931174,
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"formula_full": "Li6 In2 Br12",
"formula_reduced": "Li3InBr6",
"formula_anonymous": "AB3C6",
"energy": -67.87407299,
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"updated_at": "2021-11-28T01:36:13.883000Z",
"spacegroup": 163
},
{
"id": "mp-1120719",
"created_at": "2022-09-04T14:39:26.295601Z",
"structure_string": "Li2 Si2 C4\n1.0\n4.010044 0.000000 0.000000\n0.000000 4.010044 0.000000\n0.000000 0.000000 5.478170\nLi Si C\n2 2 4\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.500000 0.500000 0.750000 Si\n0.500000 0.500000 0.250000 Si\n0.177069 0.500000 0.000000 C\n0.822931 0.500000 0.000000 C\n0.500000 0.177069 0.500000 C\n0.500000 0.822931 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Si",
"C"
],
"chemical_system": "C-Li-Si",
"density": 2.226126137562915,
"density_atomic": 0.09081471113825787,
"volume": 88.09145456423533,
"volume_molar": 6.631239239237121,
"formula_full": "Li2 Si2 C4",
"formula_reduced": "LiSiC2",
"formula_anonymous": "ABC2",
"energy": -50.7941372,
"energy_per_atom": -6.34926715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.7941372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.450000Z",
"spacegroup": 131
}
]
}