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{
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"results": [
{
"id": "mp-29997",
"created_at": "2022-09-04T14:41:53.988965Z",
"structure_string": "La12 As4 I12\n1.0\n-6.335705 6.335705 6.335705\n6.335705 -6.335705 6.335705\n6.335705 6.335705 -6.335705\nLa As I\n12 4 12\ndirect\n0.765343 0.530687 0.515343 La\n0.984657 0.515343 0.250000 La\n0.530687 0.515343 0.765343 La\n0.250000 0.765343 0.734657 La\n0.515343 0.765343 0.530687 La\n0.734657 0.250000 0.765343 La\n0.515343 0.250000 0.984657 La\n0.734657 0.984657 0.969313 La\n0.765343 0.734657 0.250000 La\n0.969313 0.734657 0.984657 La\n0.250000 0.984657 0.515343 La\n0.984657 0.969313 0.734657 La\n0.750000 0.750000 0.750000 As\n0.000000 0.750000 0.500000 As\n0.750000 0.500000 0.000000 As\n0.500000 0.000000 0.750000 As\n0.258690 0.750000 0.241310 I\n0.750000 0.008690 0.491310 I\n0.008690 0.491310 0.750000 I\n0.017381 0.258690 0.008690 I\n0.491310 0.241310 0.482619 I\n0.008690 0.017381 0.258690 I\n0.241310 0.482619 0.491310 I\n0.241310 0.258690 0.750000 I\n0.491310 0.750000 0.008690 I\n0.482619 0.491310 0.241310 I\n0.750000 0.241310 0.258690 I\n0.258690 0.008690 0.017381 I\n",
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"formula_full": "La12 As4 I12",
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},
{
"id": "mp-2845",
"created_at": "2022-09-04T14:41:54.002309Z",
"structure_string": "Sb2 Pt2\n1.0\n2.104067 -3.644352 0.000000\n2.104067 3.644352 0.000000\n0.000000 0.000000 5.589409\nSb Pt\n2 2\ndirect\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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"density": 12.275771957890468,
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"volume": 85.71873798610766,
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"formula_full": "Sb2 Pt2",
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"updated_at": "2021-11-28T01:35:32.632000Z",
"spacegroup": 194
},
{
"id": "mp-1217529",
"created_at": "2022-09-04T14:41:54.003199Z",
"structure_string": "Tb1 Ga3 Ni1\n1.0\n4.176289 0.000000 0.000000\n0.000000 4.176289 0.000000\n2.088144 2.088144 5.083355\nTb Ga Ni\n1 3 1\ndirect\n0.990254 0.990254 0.019491 Tb\n0.738484 0.238484 0.523032 Ga\n0.238484 0.738484 0.523032 Ga\n0.403765 0.403765 0.192471 Ga\n0.629013 0.629013 0.741973 Ni\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ga-Ni-Tb",
"density": 7.993362602412352,
"density_atomic": 0.05639472402158014,
"volume": 88.66077610534433,
"volume_molar": 10.678553471944563,
"formula_full": "Tb1 Ga3 Ni1",
"formula_reduced": "TbGa3Ni",
"formula_anonymous": "ABC3",
"energy": -22.41942131,
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"total_magnetization": 9.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.872000Z",
"spacegroup": 107
},
{
"id": "mp-13090",
"created_at": "2022-09-04T14:41:54.015086Z",
"structure_string": "Y3 Mg3 Al3\n1.0\n3.682447 -6.378186 0.000000\n3.682447 6.378186 0.000000\n0.000000 0.000000 4.557695\nY Mg Al\n3 3 3\ndirect\n0.000000 0.567094 0.000000 Y\n0.432906 0.432906 0.000000 Y\n0.567094 0.000000 0.000000 Y\n0.758605 0.758605 0.500000 Mg\n0.241395 0.000000 0.500000 Mg\n0.000000 0.241395 0.500000 Mg\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.500000 Al\n",
"nsites": 9,
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"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Mg-Y",
"density": 3.262014205984238,
"density_atomic": 0.042037179576977474,
"volume": 214.09619033835077,
"volume_molar": 14.32574882663667,
"formula_full": "Y3 Mg3 Al3",
"formula_reduced": "YMgAl",
"formula_anonymous": "ABC",
"energy": -38.42445872,
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"updated_at": "2021-11-28T01:35:39.188000Z",
"spacegroup": 189
},
{
"id": "mp-1102206",
"created_at": "2022-09-04T14:41:56.508366Z",
"structure_string": "Tb2 Ga8 Ni2\n1.0\n-4.142353 0.000000 0.000000\n0.000000 0.000000 -6.551403\n2.071177 -7.629878 0.000000\nTb Ga Ni\n2 8 2\ndirect\n0.881562 0.750000 0.763124 Tb\n0.118438 0.250000 0.236876 Tb\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.071765 0.750000 0.143530 Ga\n0.928235 0.250000 0.856470 Ga\n0.685287 0.551481 0.370574 Ga\n0.314713 0.448519 0.629426 Ga\n0.685287 0.948519 0.370574 Ga\n0.314713 0.051481 0.629426 Ga\n0.224987 0.750000 0.449974 Ni\n0.775013 0.250000 0.550026 Ni\n",
"nsites": 12,
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"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Tb",
"density": 7.9635871014325215,
"density_atomic": 0.05795384188066854,
"volume": 207.06133727439385,
"volume_molar": 10.391270991835288,
"formula_full": "Tb2 Ga8 Ni2",
"formula_reduced": "TbGa4Ni",
"formula_anonymous": "ABC4",
"energy": -51.56914488,
"energy_per_atom": -4.29742874,
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"total_magnetization": 8.7e-05,
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"updated_at": "2021-11-28T01:35:39.187000Z",
"spacegroup": 63
},
{
"id": "mp-1221016",
"created_at": "2022-09-04T14:41:56.548441Z",
"structure_string": "Na2 V6 Pb8 O24\n1.0\n5.144168 -8.909961 0.000000\n5.144168 8.909961 0.000000\n0.000000 0.000000 7.412865\nNa V Pb O\n2 6 8 24\ndirect\n0.333333 0.666667 0.009103 Na\n0.666667 0.333333 0.509103 Na\n0.603639 0.623295 0.751253 V\n0.019656 0.396361 0.751253 V\n0.376705 0.980344 0.751253 V\n0.396361 0.376705 0.251253 V\n0.980344 0.603639 0.251253 V\n0.623295 0.019656 0.251253 V\n0.005119 0.747066 0.749352 Pb\n0.741947 0.994881 0.749352 Pb\n0.252934 0.258053 0.749352 Pb\n0.994881 0.252934 0.249352 Pb\n0.258053 0.005119 0.249352 Pb\n0.747066 0.741947 0.249352 Pb\n0.666667 0.333333 0.978919 Pb\n0.333333 0.666667 0.478919 Pb\n0.258477 0.914939 0.564680 O\n0.656462 0.741523 0.564680 O\n0.085061 0.343538 0.564680 O\n0.741523 0.085061 0.064680 O\n0.343538 0.258477 0.064680 O\n0.914939 0.656462 0.064680 O\n0.743699 0.082911 0.435204 O\n0.339212 0.256301 0.435204 O\n0.917089 0.660788 0.435204 O\n0.256301 0.917089 0.935204 O\n0.660788 0.743699 0.935204 O\n0.082911 0.339212 0.935204 O\n0.104097 0.594244 0.751363 O\n0.490147 0.895903 0.751363 O\n0.405756 0.509853 0.751363 O\n0.895903 0.405756 0.251363 O\n0.509853 0.104097 0.251363 O\n0.594244 0.490147 0.251363 O\n0.692604 0.516693 0.752080 O\n0.824089 0.307396 0.752080 O\n0.483307 0.175911 0.752080 O\n0.307396 0.483307 0.252080 O\n0.175911 0.692604 0.252080 O\n0.516693 0.824089 0.252080 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"V",
"Pb",
"O"
],
"chemical_system": "Na-O-Pb-V",
"density": 5.848218955711605,
"density_atomic": 0.05886443204778584,
"volume": 679.5274940821345,
"volume_molar": 10.2305255491317,
"formula_full": "Na2 V6 Pb8 O24",
"formula_reduced": "NaV3(PbO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -290.1155926,
"energy_per_atom": -7.2528898150000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 173
},
{
"id": "mp-560748",
"created_at": "2022-09-04T14:41:56.504850Z",
"structure_string": "Sb4 Cl12 F8\n1.0\n-6.671618 6.671618 3.708818\n6.671618 -6.671618 3.708818\n6.671618 6.671618 -3.708818\nSb Cl F\n4 12 8\ndirect\n0.967414 0.794641 0.734192 Sb\n0.794641 0.060449 0.827226 Sb\n0.060449 0.233223 0.265808 Sb\n0.233223 0.967414 0.172774 Sb\n0.666278 0.966396 0.583813 Cl\n0.966396 0.382583 0.300118 Cl\n0.897209 0.664497 0.153343 Cl\n0.382583 0.082465 0.416187 Cl\n0.082465 0.666278 0.699882 Cl\n0.823013 0.725065 0.500559 Cl\n0.725065 0.224506 0.902051 Cl\n0.322454 0.823013 0.097949 Cl\n0.511154 0.743866 0.846657 Cl\n0.743866 0.897209 0.232712 Cl\n0.664497 0.511154 0.767288 Cl\n0.224506 0.322454 0.499441 Cl\n0.145106 0.102294 0.199408 F\n0.465494 0.226427 0.156519 F\n0.308975 0.465494 0.239067 F\n0.226427 0.069908 0.760933 F\n0.102294 0.902886 0.957188 F\n0.945698 0.145106 0.042812 F\n0.069908 0.308975 0.843481 F\n0.902886 0.945698 0.800592 F\n",
"nsites": 24,
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"elements": [
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"Cl",
"F"
],
"chemical_system": "Cl-F-Sb",
"density": 2.6768368540282537,
"density_atomic": 0.03634572906470815,
"volume": 660.3251776094952,
"volume_molar": 16.569046528901588,
"formula_full": "Sb4 Cl12 F8",
"formula_reduced": "SbCl3F2",
"formula_anonymous": "AB2C3",
"energy": -96.25410988,
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"updated_at": "2021-11-28T01:35:34.220000Z",
"spacegroup": 79
},
{
"id": "mp-625653",
"created_at": "2022-09-04T14:41:56.508312Z",
"structure_string": "H36 Br4 O16\n1.0\n-7.197667 0.000000 0.000000\n2.722084 7.161256 0.000000\n-0.016885 -0.057179 -11.574870\nH Br O\n36 4 16\ndirect\n0.735571 0.047299 0.672628 H\n0.689806 0.003690 0.803432 H\n0.285734 0.965728 0.168771 H\n0.321770 0.003787 0.301296 H\n0.069444 0.868077 0.828847 H\n0.954075 0.954578 0.741086 H\n0.931940 0.132060 0.328702 H\n0.044477 0.042987 0.240046 H\n0.450844 0.217975 0.828065 H\n0.217652 0.063798 0.750868 H\n0.358749 0.333726 0.744801 H\n0.548637 0.782509 0.328689 H\n0.639074 0.666878 0.243258 H\n0.779950 0.934955 0.251094 H\n0.176999 0.499867 0.761698 H\n0.349142 0.632096 0.683377 H\n0.814887 0.497722 0.262114 H\n0.645527 0.371705 0.179830 H\n0.864222 0.459130 0.715130 H\n0.866639 0.395555 0.844060 H\n0.132397 0.534172 0.215558 H\n0.139196 0.617804 0.341489 H\n0.646306 0.613919 0.650224 H\n0.637640 0.454630 0.551873 H\n0.353336 0.390888 0.149394 H\n0.365858 0.549021 0.047441 H\n0.376749 0.288608 0.476711 H\n0.559174 0.354905 0.387605 H\n0.623674 0.708663 0.975031 H\n0.437208 0.645623 0.887272 H\n0.970214 0.930040 0.497421 H\n0.101133 0.794425 0.495004 H\n0.855995 0.691554 0.544667 H\n0.031854 0.069246 0.997571 H\n0.900731 0.202776 0.995095 H\n0.151049 0.314562 0.046571 H\n0.025151 0.213673 0.503198 Br\n0.971234 0.776776 0.000155 Br\n0.391089 0.792730 0.491048 Br\n0.606073 0.204958 0.992361 Br\n0.732991 0.957063 0.733030 O\n0.272428 0.046178 0.231961 O\n0.083858 0.929231 0.750148 O\n0.916273 0.069481 0.250089 O\n0.381360 0.212644 0.752797 O\n0.617008 0.788574 0.252782 O\n0.327017 0.549830 0.751296 O\n0.665974 0.452962 0.248833 O\n0.935627 0.406927 0.769708 O\n0.054844 0.574585 0.272803 O\n0.730500 0.558221 0.609402 O\n0.270179 0.444339 0.106171 O\n0.521267 0.316620 0.468711 O\n0.478942 0.682198 0.968573 O\n0.961034 0.794610 0.484824 O\n0.040568 0.203251 0.985568 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 1.7030483255895357,
"density_atomic": 0.09386224893361908,
"volume": 596.6189883177008,
"volume_molar": 6.415934870960696,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy": -273.19395511,
"energy_per_atom": -4.878463484107143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:29.120000Z",
"spacegroup": 1
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{
"id": "mp-3917",
"created_at": "2022-09-04T14:41:56.524477Z",
"structure_string": "Cd8 Ge4 O16\n1.0\n5.288070 0.000000 0.000000\n0.000000 6.693909 0.000000\n0.000000 0.000000 11.406923\nCd Ge O\n8 4 16\ndirect\n0.489795 0.750000 0.780380 Cd\n0.989795 0.250000 0.719620 Cd\n0.510205 0.250000 0.219620 Cd\n0.010205 0.750000 0.280380 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.933067 0.750000 0.597972 Ge\n0.433067 0.250000 0.902028 Ge\n0.066933 0.250000 0.402028 Ge\n0.566933 0.750000 0.097972 Ge\n0.220074 0.460626 0.335516 O\n0.720074 0.539374 0.164484 O\n0.779926 0.960626 0.664484 O\n0.279926 0.039374 0.835516 O\n0.779926 0.539374 0.664484 O\n0.279926 0.460626 0.835516 O\n0.220074 0.039374 0.335516 O\n0.720074 0.960626 0.164484 O\n0.789715 0.750000 0.453291 O\n0.289715 0.250000 0.046709 O\n0.210285 0.250000 0.546709 O\n0.710285 0.750000 0.953291 O\n0.233418 0.750000 0.097072 O\n0.733418 0.250000 0.402928 O\n0.766582 0.250000 0.902928 O\n0.266582 0.750000 0.597072 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cd-Ge-O",
"density": 5.94597861643734,
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"volume": 403.78065614857024,
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"formula_full": "Cd8 Ge4 O16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:31.068000Z",
"spacegroup": 62
},
{
"id": "mp-1061979",
"created_at": "2022-09-04T14:41:56.532288Z",
"structure_string": "Tb1 Pd2\n1.0\n-1.983345 1.983345 4.238190\n1.983345 -1.983345 4.238190\n1.983345 1.983345 -4.238190\nTb Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"formula_full": "Tb1 Pd2",
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"updated_at": "2021-11-28T01:35:36.463000Z",
"spacegroup": 139
},
{
"id": "mp-9774",
"created_at": "2022-09-04T14:41:56.533139Z",
"structure_string": "Ba4 Sb2 O1\n1.0\n-2.665546 2.665546 9.221389\n2.665546 -2.665546 9.221389\n2.665546 2.665546 -9.221389\nBa Sb O\n4 2 1\ndirect\n0.671142 0.671142 0.000000 Ba\n0.328858 0.328858 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.862574 0.862574 0.000000 Sb\n0.137426 0.137426 0.000000 Sb\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb",
"density": 5.124792137086197,
"density_atomic": 0.026709720439932836,
"volume": 262.07687256563446,
"volume_molar": 22.546625950440472,
"formula_full": "Ba4 Sb2 O1",
"formula_reduced": "Ba4Sb2O",
"formula_anonymous": "AB2C4",
"energy": -32.42921959,
"energy_per_atom": -4.632745655714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.35821959,
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"updated_at": "2021-11-28T01:35:29.783000Z",
"spacegroup": 139
},
{
"id": "mp-569281",
"created_at": "2022-09-04T14:41:56.610581Z",
"structure_string": "Ho4 B16\n1.0\n7.086186 0.000000 0.000000\n0.000000 7.086186 0.000000\n0.000000 0.000000 4.008153\nHo B\n4 16\ndirect\n0.317664 0.182336 0.000000 Ho\n0.682336 0.817664 0.000000 Ho\n0.182336 0.682336 0.000000 Ho\n0.817664 0.317664 0.000000 Ho\n0.500000 0.500000 0.797284 B\n0.086933 0.413067 0.500000 B\n0.586933 0.086933 0.500000 B\n0.676375 0.538546 0.500000 B\n0.913067 0.586933 0.500000 B\n0.461454 0.676375 0.500000 B\n0.000000 0.000000 0.202716 B\n0.500000 0.500000 0.202716 B\n0.000000 0.000000 0.797284 B\n0.823625 0.038546 0.500000 B\n0.413067 0.913067 0.500000 B\n0.961454 0.823625 0.500000 B\n0.323625 0.461454 0.500000 B\n0.538546 0.323625 0.500000 B\n0.038546 0.176375 0.500000 B\n0.176375 0.961454 0.500000 B\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "B-Ho",
"density": 6.870160088667038,
"density_atomic": 0.09937121714144338,
"volume": 201.26552310949683,
"volume_molar": 6.0602465515021136,
"formula_full": "Ho4 B16",
"formula_reduced": "HoB4",
"formula_anonymous": "AB4",
"energy": -137.03105971,
"energy_per_atom": -6.8515529855,
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"updated_at": "2021-11-28T01:35:32.484000Z",
"spacegroup": 127
}
]
}