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{
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"results": [
{
"id": "mp-1197151",
"created_at": "2022-09-04T14:41:22.799648Z",
"structure_string": "Cd4 Br8 O32\n1.0\n0.000000 0.000000 -6.214840\n0.000000 -9.361070 0.000000\n-12.663561 0.000000 0.000000\nCd Br O\n4 8 32\ndirect\n0.812165 0.322123 0.468783 Cd\n0.312165 0.677877 0.031217 Cd\n0.187835 0.177877 0.968783 Cd\n0.687835 0.822123 0.531217 Cd\n0.569364 0.410248 0.133567 Br\n0.069364 0.589752 0.366433 Br\n0.430636 0.089752 0.633567 Br\n0.930636 0.910248 0.866433 Br\n0.532964 0.967776 0.139284 Br\n0.032964 0.032224 0.360716 Br\n0.467036 0.532224 0.639284 Br\n0.967036 0.467776 0.860716 Br\n0.994957 0.746973 0.420866 O\n0.494957 0.253027 0.079134 O\n0.005043 0.753027 0.920866 O\n0.505043 0.246973 0.579134 O\n0.582186 0.789744 0.131045 O\n0.082186 0.210256 0.368955 O\n0.417814 0.710256 0.631045 O\n0.917814 0.289744 0.868955 O\n0.644985 0.515946 0.032940 O\n0.144985 0.484054 0.467060 O\n0.355015 0.984054 0.532940 O\n0.855015 0.015946 0.967060 O\n0.928443 0.007559 0.240845 O\n0.428443 0.992441 0.259155 O\n0.071557 0.492441 0.740845 O\n0.571557 0.507559 0.759155 O\n0.823434 0.028469 0.449812 O\n0.323434 0.971531 0.050188 O\n0.176566 0.471531 0.949812 O\n0.676566 0.528469 0.550188 O\n0.839160 0.507568 0.327684 O\n0.339160 0.492432 0.172316 O\n0.160840 0.992432 0.827684 O\n0.660840 0.007568 0.672316 O\n0.512902 0.734411 0.382719 O\n0.012902 0.265589 0.117281 O\n0.487098 0.765589 0.882719 O\n0.987098 0.234411 0.617281 O\n0.547397 0.271027 0.345381 O\n0.047397 0.728973 0.154619 O\n0.452603 0.228973 0.845381 O\n0.952603 0.771027 0.654619 O\n",
"nsites": 44,
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"elements": [
"Cd",
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],
"chemical_system": "Br-Cd-O",
"density": 3.608197412870443,
"density_atomic": 0.05972296832409,
"volume": 736.7349821132727,
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"formula_full": "Cd4 Br8 O32",
"formula_reduced": "Cd(BrO4)2",
"formula_anonymous": "AB2C8",
"energy": -179.46760351,
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"updated_at": "2021-11-28T01:35:21.563000Z",
"spacegroup": 19
},
{
"id": "mp-617352",
"created_at": "2022-09-04T14:41:12.371370Z",
"structure_string": "Te12 W4 I4 Cl24\n1.0\n11.006155 0.000000 0.000000\n0.000000 11.852587 0.000000\n0.000000 4.447631 11.189117\nTe W I Cl\n12 4 4 24\ndirect\n0.188432 0.111909 0.043756 Te\n0.209716 0.939740 0.951931 Te\n0.709716 0.060260 0.548069 Te\n0.811568 0.888091 0.956244 Te\n0.509922 0.011219 0.718094 Te\n0.990078 0.011219 0.218094 Te\n0.790284 0.060260 0.048069 Te\n0.290284 0.939740 0.451931 Te\n0.009922 0.988781 0.781906 Te\n0.311568 0.111909 0.543756 Te\n0.688432 0.888091 0.456244 Te\n0.490078 0.988781 0.281906 Te\n0.005339 0.639002 0.714399 W\n0.494661 0.639002 0.214399 W\n0.994661 0.360998 0.285601 W\n0.505339 0.360998 0.785601 W\n0.970484 0.226798 0.740236 I\n0.529516 0.226798 0.240236 I\n0.029516 0.773202 0.259764 I\n0.470484 0.773202 0.759764 I\n0.614432 0.558339 0.103606 Cl\n0.669911 0.690791 0.296400 Cl\n0.482013 0.453923 0.368524 Cl\n0.005433 0.162841 0.437245 Cl\n0.505433 0.837159 0.062755 Cl\n0.017987 0.453923 0.868524 Cl\n0.330089 0.309209 0.703600 Cl\n0.385568 0.441661 0.896394 Cl\n0.679577 0.390674 0.876254 Cl\n0.830089 0.690791 0.796400 Cl\n0.320423 0.609326 0.123746 Cl\n0.114432 0.441661 0.396394 Cl\n0.179577 0.609326 0.623746 Cl\n0.878500 0.274276 0.167888 Cl\n0.494567 0.162841 0.937245 Cl\n0.885568 0.558339 0.603606 Cl\n0.820423 0.390674 0.376254 Cl\n0.121500 0.725724 0.832112 Cl\n0.517987 0.546077 0.631476 Cl\n0.994567 0.837159 0.562755 Cl\n0.378500 0.725724 0.332112 Cl\n0.621500 0.274276 0.667888 Cl\n0.169911 0.309209 0.203600 Cl\n0.982013 0.546077 0.131476 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Te",
"W",
"I",
"Cl"
],
"chemical_system": "Cl-I-Te-W",
"density": 4.123998442700669,
"density_atomic": 0.030144500011129716,
"volume": 1459.6360856459607,
"volume_molar": 19.977577195762255,
"formula_full": "Te12 W4 I4 Cl24",
"formula_reduced": "Te3WICl6",
"formula_anonymous": "ABC3D6",
"energy": -179.46822626000002,
"energy_per_atom": -4.0788233240909095,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.108000Z",
"spacegroup": 14
},
{
"id": "mp-989519",
"created_at": "2022-09-04T14:39:39.966071Z",
"structure_string": "Cs2 Rb1 N1 F6\n1.0\n0.000000 4.566125 4.566125\n4.566125 0.000000 4.566125\n4.566125 4.566125 0.000000\nCs Rb N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 N\n0.202711 0.797289 0.797289 F\n0.202711 0.797289 0.202711 F\n0.797289 0.202711 0.797289 F\n0.797289 0.797289 0.202711 F\n0.202711 0.202711 0.797289 F\n0.797289 0.202711 0.202711 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"N",
"F"
],
"chemical_system": "Cs-F-N-Rb",
"density": 4.179855174187877,
"density_atomic": 0.05252022951316805,
"volume": 190.40282368706644,
"volume_molar": 11.466326053449762,
"formula_full": "Cs2 Rb1 N1 F6",
"formula_reduced": "Cs2RbNF6",
"formula_anonymous": "ABC2D6",
"energy": -40.78839144,
"energy_per_atom": -4.078839144,
"energy_above_hull": null,
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"band_gap": 2.9581,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.256000Z",
"spacegroup": 225
},
{
"id": "mp-3778",
"created_at": "2022-09-04T14:43:21.136447Z",
"structure_string": "Mg6 Al36 Cr4\n1.0\n0.000000 7.243093 7.243093\n7.243093 0.000000 7.243093\n7.243093 7.243093 0.000000\nMg Al Cr\n6 36 4\ndirect\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.125000 0.625000 0.125000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.450480 0.182943 0.450480 Al\n0.610531 0.889469 0.889469 Al\n0.889469 0.610531 0.610531 Al\n0.889469 0.610531 0.889469 Al\n0.360531 0.360531 0.639469 Al\n0.610531 0.610531 0.889469 Al\n0.450480 0.182943 0.916098 Al\n0.799520 0.799520 0.067057 Al\n0.067057 0.333902 0.799520 Al\n0.799520 0.333902 0.799520 Al\n0.333902 0.799520 0.067057 Al\n0.333902 0.799520 0.799520 Al\n0.067057 0.799520 0.799520 Al\n0.916098 0.182943 0.450480 Al\n0.182943 0.916098 0.450480 Al\n0.182943 0.450480 0.916098 Al\n0.450480 0.450480 0.916098 Al\n0.450480 0.916098 0.450480 Al\n0.916098 0.450480 0.182943 Al\n0.450480 0.450480 0.182943 Al\n0.639469 0.360531 0.639469 Al\n0.067057 0.799520 0.333902 Al\n0.799520 0.799520 0.333902 Al\n0.799520 0.333902 0.067057 Al\n0.799520 0.067057 0.333902 Al\n0.333902 0.067057 0.799520 Al\n0.799520 0.067057 0.799520 Al\n0.916098 0.450480 0.450480 Al\n0.182943 0.450480 0.450480 Al\n0.450480 0.916098 0.182943 Al\n0.889469 0.889469 0.610531 Al\n0.639469 0.360531 0.360531 Al\n0.360531 0.639469 0.639469 Al\n0.639469 0.639469 0.360531 Al\n0.360531 0.639469 0.360531 Al\n0.610531 0.889469 0.610531 Al\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"Al",
"Cr"
],
"chemical_system": "Al-Cr-Mg",
"density": 2.8954221287958872,
"density_atomic": 0.06052790628324127,
"volume": 759.9800294552118,
"volume_molar": 9.949362417757024,
"formula_full": "Mg6 Al36 Cr4",
"formula_reduced": "Mg3(Al9Cr)2",
"formula_anonymous": "A2B3C18",
"energy": -187.62887737,
"energy_per_atom": -4.0788886384782606,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:12.048000Z",
"spacegroup": 227
},
{
"id": "mp-1188581",
"created_at": "2022-09-04T14:43:03.045981Z",
"structure_string": "Si5 H8 Cl4\n1.0\n-4.666862 4.666862 3.594421\n4.666862 -4.666862 3.594421\n4.666862 4.666862 -3.594421\nSi H Cl\n5 8 4\ndirect\n0.250000 0.750000 0.500000 Si\n0.859962 0.620283 0.377900 Si\n0.242384 0.482062 0.622100 Si\n0.379717 0.757616 0.239679 Si\n0.517938 0.140038 0.760321 Si\n0.790392 0.655750 0.194715 H\n0.461034 0.595677 0.805285 H\n0.344250 0.538966 0.134642 H\n0.404323 0.209608 0.865358 H\n0.685451 0.370830 0.339033 H\n0.031797 0.346417 0.660967 H\n0.629170 0.968203 0.314620 H\n0.653583 0.314549 0.685380 H\n0.829454 0.812219 0.602045 Cl\n0.210174 0.227408 0.397955 Cl\n0.187781 0.789826 0.017235 Cl\n0.772592 0.170546 0.982765 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"H",
"Cl"
],
"chemical_system": "Cl-H-Si",
"density": 1.539436570007232,
"density_atomic": 0.05428877840159614,
"volume": 313.14021977514574,
"volume_molar": 11.092791065313312,
"formula_full": "Si5 H8 Cl4",
"formula_reduced": "Si5(H2Cl)4",
"formula_anonymous": "A4B5C8",
"energy": -69.34220544,
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"band_gap": 3.7183,
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"updated_at": "2021-11-28T01:35:54.735000Z",
"spacegroup": 82
},
{
"id": "mp-14791",
"created_at": "2022-09-04T14:40:13.205582Z",
"structure_string": "Ge2 Te5 As2\n1.0\n2.082132 -3.606359 0.000000\n2.082132 3.606359 0.000000\n0.000000 0.000000 16.965002\nGe Te As\n2 5 2\ndirect\n0.333333 0.666667 0.105410 Ge\n0.666667 0.333333 0.894590 Ge\n0.666667 0.333333 0.208294 Te\n0.333333 0.666667 0.408853 Te\n0.666667 0.333333 0.591147 Te\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.791706 Te\n0.000000 0.000000 0.317853 As\n0.000000 0.000000 0.682147 As\n",
"nsites": 9,
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"elements": [
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"Te",
"As"
],
"chemical_system": "As-Ge-Te",
"density": 6.081727514477975,
"density_atomic": 0.0353249359269251,
"volume": 254.77753218343673,
"volume_molar": 17.047846236600957,
"formula_full": "Ge2 Te5 As2",
"formula_reduced": "Ge2Te5As2",
"formula_anonymous": "A2B2C5",
"energy": -36.71149504,
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"updated_at": "2021-11-28T01:34:49.405000Z",
"spacegroup": 164
},
{
"id": "mp-1173070",
"created_at": "2022-09-04T14:39:08.135073Z",
"structure_string": "Cu9 Se5\n1.0\n2.929408 6.517447 0.000000\n-2.929408 6.517447 0.000000\n0.000000 6.318347 6.529317\nCu Se\n9 5\ndirect\n0.472141 0.144503 0.291090 Cu\n0.855497 0.527859 0.708910 Cu\n0.265761 0.946431 0.085078 Cu\n0.062393 0.611662 0.325941 Cu\n0.388338 0.937607 0.674059 Cu\n0.640369 0.359631 0.500000 Cu\n0.053569 0.734239 0.914922 Cu\n0.866713 0.399586 0.130727 Cu\n0.600414 0.133287 0.869273 Cu\n0.994256 0.208712 0.593010 Se\n0.414779 0.585221 0.000000 Se\n0.791288 0.005744 0.406990 Se\n0.194365 0.417881 0.788084 Se\n0.582119 0.805635 0.211916 Se\n",
"nsites": 14,
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"elements": [
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"Se"
],
"chemical_system": "Cu-Se",
"density": 6.438607991231629,
"density_atomic": 0.056152993635222165,
"volume": 249.31885361172357,
"volume_molar": 10.72452307551167,
"formula_full": "Cu9 Se5",
"formula_reduced": "Cu9Se5",
"formula_anonymous": "A5B9",
"energy": -57.1089301,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.042000Z",
"spacegroup": 5
},
{
"id": "mp-555918",
"created_at": "2022-09-04T14:39:30.418524Z",
"structure_string": "Hg8 Se4 O12\n1.0\n5.678195 -8.535446 0.000000\n5.678195 8.535446 0.000000\n0.000000 0.000000 5.267545\nHg Se O\n8 4 12\ndirect\n0.129770 0.640411 0.543343 Hg\n0.870230 0.359589 0.043343 Hg\n0.966722 0.803274 0.025415 Hg\n0.359589 0.870230 0.543343 Hg\n0.196726 0.033278 0.025415 Hg\n0.803274 0.966722 0.525415 Hg\n0.033278 0.196726 0.525415 Hg\n0.640411 0.129770 0.043343 Hg\n0.427935 0.214531 0.587498 Se\n0.572065 0.785469 0.087498 Se\n0.785469 0.572065 0.587498 Se\n0.214531 0.427935 0.087498 Se\n0.902831 0.489152 0.516444 O\n0.411372 0.197928 0.917279 O\n0.510848 0.097169 0.516444 O\n0.741519 0.879678 0.991521 O\n0.489152 0.902831 0.016444 O\n0.097169 0.510848 0.016444 O\n0.879678 0.741519 0.491521 O\n0.120322 0.258481 0.991521 O\n0.588628 0.802072 0.417279 O\n0.197928 0.411372 0.417279 O\n0.802072 0.588628 0.917279 O\n0.258481 0.120322 0.491521 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.870398020335731,
"density_atomic": 0.04700417879636647,
"volume": 510.59290077109597,
"volume_molar": 12.811926331251051,
"formula_full": "Hg8 Se4 O12",
"formula_reduced": "Hg2SeO3",
"formula_anonymous": "AB2C3",
"energy": -97.90206734999998,
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"updated_at": "2021-11-28T01:34:28.725000Z",
"spacegroup": 36
},
{
"id": "mp-30286",
"created_at": "2022-09-04T14:47:11.868101Z",
"structure_string": "Hg8 Se4 O12\n1.0\n5.280052 0.000000 0.000000\n0.000000 8.995678 0.000000\n0.000000 6.621051 10.351761\nHg Se O\n8 4 12\ndirect\n0.703465 0.774978 0.842707 Hg\n0.796535 0.774978 0.342707 Hg\n0.296535 0.225022 0.157293 Hg\n0.203465 0.225022 0.657293 Hg\n0.239165 0.422848 0.906406 Hg\n0.739165 0.577152 0.593594 Hg\n0.760835 0.577152 0.093594 Hg\n0.260835 0.422848 0.406406 Hg\n0.747536 0.158738 0.870382 Se\n0.252464 0.841262 0.129618 Se\n0.247536 0.841262 0.629618 Se\n0.752464 0.158738 0.370382 Se\n0.841382 0.380311 0.299119 O\n0.341382 0.619689 0.200881 O\n0.158618 0.619689 0.700881 O\n0.658618 0.380311 0.799119 O\n0.424528 0.172532 0.349751 O\n0.924528 0.827468 0.150249 O\n0.575472 0.827468 0.650249 O\n0.654101 0.110768 0.759240 O\n0.845899 0.110768 0.259240 O\n0.345899 0.889232 0.240760 O\n0.154101 0.889232 0.740760 O\n0.075472 0.172532 0.849751 O\n",
"nsites": 24,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 7.134611542289651,
"density_atomic": 0.04881180909516144,
"volume": 491.68429617535,
"volume_molar": 12.337466837706199,
"formula_full": "Hg8 Se4 O12",
"formula_reduced": "Hg2SeO3",
"formula_anonymous": "AB2C3",
"energy": -97.90429175,
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"structure_string": "Cs8 Sn16 Se36 O4\n1.0\n12.813235 0.000000 0.000000\n0.000000 12.825481 0.000000\n0.000000 0.000000 14.110457\nCs Sn Se O\n8 16 36 4\ndirect\n0.249606 0.434399 0.433703 Cs\n0.249606 0.065601 0.933703 Cs\n0.749606 0.565601 0.566297 Cs\n0.749606 0.934399 0.066297 Cs\n0.824660 0.460207 0.939805 Cs\n0.324660 0.539793 0.060195 Cs\n0.324660 0.960207 0.560195 Cs\n0.824660 0.039793 0.439805 Cs\n0.105118 0.177544 0.235525 Sn\n0.396288 0.321338 0.735420 Sn\n0.605118 0.822456 0.764475 Sn\n0.896288 0.678662 0.264580 Sn\n0.896288 0.821338 0.764580 Sn\n0.605118 0.677544 0.264475 Sn\n0.396288 0.178662 0.235420 Sn\n0.105118 0.322456 0.735525 Sn\n0.911676 0.369394 0.323743 Sn\n0.587212 0.133080 0.823750 Sn\n0.411676 0.630606 0.676257 Sn\n0.087212 0.866920 0.176250 Sn\n0.087212 0.633080 0.676250 Sn\n0.411676 0.869394 0.176257 Sn\n0.587212 0.366920 0.323750 Sn\n0.911676 0.130606 0.823743 Sn\n0.947566 0.313054 0.154997 Se\n0.550231 0.183604 0.654053 Se\n0.447566 0.686946 0.845003 Se\n0.050231 0.816396 0.345947 Se\n0.050231 0.683604 0.845947 Se\n0.447566 0.813054 0.345003 Se\n0.550231 0.316396 0.154053 Se\n0.947566 0.186946 0.654997 Se\n0.009344 0.045194 0.125304 Se\n0.490203 0.454118 0.624177 Se\n0.509344 0.954806 0.874696 Se\n0.990203 0.545882 0.375823 Se\n0.990203 0.954118 0.875823 Se\n0.509344 0.545194 0.374696 Se\n0.490203 0.045882 0.124177 Se\n0.009344 0.454806 0.625304 Se\n0.249435 0.288669 0.154601 Se\n0.249435 0.211331 0.654601 Se\n0.749435 0.711331 0.845399 Se\n0.749435 0.788669 0.345399 Se\n0.040441 0.235147 0.403079 Se\n0.459506 0.266160 0.903714 Se\n0.540441 0.764853 0.596921 Se\n0.959506 0.733840 0.096286 Se\n0.959506 0.766160 0.596286 Se\n0.540441 0.735147 0.096921 Se\n0.459506 0.233840 0.403714 Se\n0.040441 0.264853 0.903079 Se\n0.749812 0.322339 0.423831 Se\n0.749812 0.177661 0.923831 Se\n0.249812 0.677661 0.576169 Se\n0.249812 0.822339 0.076169 Se\n0.250489 0.043984 0.303454 Se\n0.250489 0.456016 0.803454 Se\n0.750489 0.956016 0.696546 Se\n0.750489 0.543984 0.196546 Se\n0.255211 0.616456 0.279655 O\n0.255211 0.883544 0.779655 O\n0.755211 0.383544 0.720345 O\n0.755211 0.116456 0.220345 O\n",
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}