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{
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"results": [
{
"id": "mp-23392",
"created_at": "2022-09-04T14:44:19.577840Z",
"structure_string": "K8 Cd2 Cl12\n1.0\n6.177332 -6.163381 0.000000\n6.177332 6.163381 0.000000\n0.027870 0.000000 8.726163\nK Cd Cl\n8 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.750000 0.126535 0.373465 K\n0.373465 0.750000 0.126535 K\n0.126535 0.373465 0.750000 K\n0.250000 0.873465 0.626535 K\n0.626535 0.250000 0.873465 K\n0.873465 0.626535 0.250000 K\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.443546 0.570330 0.793721 Cl\n0.793721 0.443546 0.570330 Cl\n0.570330 0.793721 0.443546 Cl\n0.056454 0.706279 0.929670 Cl\n0.929670 0.056454 0.706279 Cl\n0.706279 0.929670 0.056454 Cl\n0.556454 0.429670 0.206279 Cl\n0.206279 0.556454 0.429670 Cl\n0.429670 0.206279 0.556454 Cl\n0.943546 0.293721 0.070330 Cl\n0.293721 0.070330 0.943546 Cl\n0.070330 0.943546 0.293721 Cl\n",
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"volume": 664.4667827382159,
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{
"id": "mp-1194047",
"created_at": "2022-09-04T14:44:22.321282Z",
"structure_string": "Yb2 Zn26\n1.0\n0.000000 6.108051 6.108051\n6.108051 0.000000 6.108051\n6.108051 6.108051 0.000000\nYb Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.801461 0.559186 0.198539 Zn\n0.198539 0.440814 0.801461 Zn\n0.559186 0.801461 0.440814 Zn\n0.440814 0.198539 0.559186 Zn\n0.301461 0.940814 0.698539 Zn\n0.698539 0.059186 0.301461 Zn\n0.940814 0.301461 0.059186 Zn\n0.059186 0.698539 0.940814 Zn\n0.198539 0.801461 0.559186 Zn\n0.801461 0.198539 0.440814 Zn\n0.440814 0.559186 0.801461 Zn\n0.559186 0.440814 0.198539 Zn\n0.698539 0.301461 0.940814 Zn\n0.301461 0.698539 0.059186 Zn\n0.059186 0.940814 0.301461 Zn\n0.940814 0.059186 0.698539 Zn\n0.559186 0.198539 0.801461 Zn\n0.440814 0.801461 0.198539 Zn\n0.801461 0.440814 0.559186 Zn\n0.198539 0.559186 0.440814 Zn\n0.940814 0.698539 0.301461 Zn\n0.059186 0.301461 0.698539 Zn\n0.301461 0.059186 0.940814 Zn\n0.698539 0.940814 0.059186 Zn\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Yb-Zn",
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"density_atomic": 0.061435595443030726,
"volume": 455.7618396645056,
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"formula_full": "Yb2 Zn26",
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"energy": -40.22812018,
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"spacegroup": 226
},
{
"id": "mp-981314",
"created_at": "2022-09-04T14:44:17.998478Z",
"structure_string": "Yb1 Lu1 Pd2\n1.0\n0.000000 3.448585 3.448585\n3.448585 0.000000 3.448585\n3.448585 3.448585 0.000000\nYb Lu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"volume": 82.02623921539121,
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"formula_full": "Yb1 Lu1 Pd2",
"formula_reduced": "YbLuPd2",
"formula_anonymous": "ABC2",
"energy": -20.06310195,
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"updated_at": "2021-11-28T01:36:31.613000Z",
"spacegroup": 225
},
{
"id": "mp-1101356",
"created_at": "2022-09-04T14:44:19.554633Z",
"structure_string": "Sr2 La2 Cl10\n1.0\n9.723019 2.764582 0.000000\n-9.723019 2.764582 0.000000\n0.000000 0.562652 7.022617\nSr La Cl\n2 2 10\ndirect\n0.677773 0.322227 0.750000 Sr\n0.322227 0.677773 0.250000 Sr\n0.921237 0.078763 0.750000 La\n0.078763 0.921237 0.250000 La\n0.791656 0.712870 0.608497 Cl\n0.804029 0.195056 0.492383 Cl\n0.629861 0.370139 0.250000 Cl\n0.804944 0.195971 0.007617 Cl\n0.712870 0.791656 0.108497 Cl\n0.287130 0.208344 0.891503 Cl\n0.195056 0.804029 0.992383 Cl\n0.370139 0.629861 0.750000 Cl\n0.195971 0.804944 0.507617 Cl\n0.208344 0.287130 0.391503 Cl\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-La-Sr",
"density": 3.5520213566794054,
"density_atomic": 0.03708245224284074,
"volume": 377.53706007139493,
"volume_molar": 16.239866556189398,
"formula_full": "Sr2 La2 Cl10",
"formula_reduced": "SrLaCl5",
"formula_anonymous": "ABC5",
"energy": -71.3397006,
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"updated_at": "2021-11-28T01:36:32.575000Z",
"spacegroup": 15
},
{
"id": "mp-531125",
"created_at": "2022-09-04T14:44:19.555636Z",
"structure_string": "Ag28 Pb12 O36\n1.0\n8.865848 0.000000 0.000000\n-0.672220 8.858498 0.000000\n-2.128522 -2.226074 15.642281\nAg Pb O\n28 12 36\ndirect\n0.583388 0.584570 0.835364 Ag\n0.247434 0.247768 0.498548 Ag\n0.334495 0.333249 0.835297 Ag\n0.162776 0.164228 0.665201 Ag\n0.081786 0.083333 0.833119 Ag\n0.918214 0.916667 0.166881 Ag\n0.533947 0.300992 0.666095 Ag\n0.801376 0.034611 0.663854 Ag\n0.837224 0.835772 0.334799 Ag\n0.752566 0.752232 0.501452 Ag\n0.834403 0.833417 0.833419 Ag\n0.665505 0.666751 0.164703 Ag\n0.466053 0.699008 0.333905 Ag\n0.666404 0.668701 0.666346 Ag\n0.198624 0.965389 0.336146 Ag\n0.500000 0.500000 0.500000 Ag\n0.416612 0.415430 0.164636 Ag\n0.333596 0.331299 0.333654 Ag\n0.031883 0.797593 0.668147 Ag\n0.132445 0.365466 0.999730 Ag\n0.867555 0.634534 0.000270 Ag\n0.300575 0.530863 0.667104 Ag\n0.165597 0.166583 0.166581 Ag\n0.968117 0.202407 0.331853 Ag\n0.000000 0.000000 0.000000 Ag\n0.699425 0.469137 0.332896 Ag\n0.629053 0.863026 0.999948 Ag\n0.370947 0.136974 0.000052 Ag\n0.944078 0.443999 0.778735 Pb\n0.718530 0.223746 0.891036 Pb\n0.616729 0.110618 0.446753 Pb\n0.443438 0.944645 0.776957 Pb\n0.383271 0.889382 0.553247 Pb\n0.281470 0.776254 0.108964 Pb\n0.227613 0.721658 0.891394 Pb\n0.111196 0.615756 0.445253 Pb\n0.055922 0.556001 0.221265 Pb\n0.888804 0.384244 0.554747 Pb\n0.772387 0.278342 0.108606 Pb\n0.556562 0.055355 0.223043 Pb\n0.160131 0.466888 0.875578 O\n0.073762 0.381857 0.667152 O\n0.778005 0.470480 0.875542 O\n0.884160 0.196877 0.793630 O\n0.821915 0.137478 0.543195 O\n0.744071 0.050626 0.334290 O\n0.592804 0.278611 0.999432 O\n0.507251 0.199761 0.791674 O\n0.443962 0.136433 0.540465 O\n0.658639 0.966958 0.873895 O\n0.556038 0.863567 0.459535 O\n0.492749 0.800239 0.208326 O\n0.571071 0.884206 0.665317 O\n0.407196 0.721389 0.000568 O\n0.255929 0.949374 0.665710 O\n0.278342 0.969819 0.873762 O\n0.178085 0.862522 0.456805 O\n0.115840 0.803123 0.206370 O\n0.388392 0.696850 0.792289 O\n0.326024 0.632620 0.542656 O\n0.221995 0.529520 0.124458 O\n0.240009 0.547315 0.333414 O\n0.090885 0.784363 0.999783 O\n0.926238 0.618143 0.332848 O\n0.010993 0.698768 0.794425 O\n0.839869 0.533112 0.124422 O\n0.945454 0.634840 0.541929 O\n0.054546 0.365160 0.458071 O\n0.989007 0.301232 0.205575 O\n0.909115 0.215637 0.000217 O\n0.759991 0.452685 0.666586 O\n0.673976 0.367380 0.457344 O\n0.611608 0.303150 0.207711 O\n0.721658 0.030181 0.126238 O\n0.428929 0.115794 0.334683 O\n0.341361 0.033042 0.126105 O\n",
"nsites": 76,
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"O"
],
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"density": 8.221748392782349,
"density_atomic": 0.06186330757081352,
"volume": 1228.5149789801414,
"volume_molar": 9.73459227524586,
"formula_full": "Ag28 Pb12 O36",
"formula_reduced": "Ag7(PbO3)3",
"formula_anonymous": "A3B7C9",
"energy": -364.03631203,
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"updated_at": "2021-11-28T01:36:35.583000Z",
"spacegroup": 2
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{
"id": "mp-631365",
"created_at": "2022-09-04T14:44:20.832815Z",
"structure_string": "Te1 Ru1 Pb1\n1.0\n0.000000 3.431355 3.431355\n3.431355 0.000000 3.431355\n3.431355 3.431355 0.000000\nTe Ru Pb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Pb\n",
"nsites": 3,
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],
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"density": 8.957341371792864,
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"volume": 80.80290042737013,
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"formula_full": "Te1 Ru1 Pb1",
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{
"id": "mp-571538",
"created_at": "2022-09-04T14:44:19.577357Z",
"structure_string": "Cd10 I20\n1.0\n2.167801 -3.754742 0.000000\n2.167801 3.754742 0.000000\n0.000000 0.000000 74.052815\nCd I\n10 20\ndirect\n0.000000 0.000000 0.225002 Cd\n0.666667 0.333333 0.925002 Cd\n0.000000 0.000000 0.024995 Cd\n0.333333 0.666667 0.824986 Cd\n0.000000 0.000000 0.425008 Cd\n0.666667 0.333333 0.525002 Cd\n0.666667 0.333333 0.725000 Cd\n0.666667 0.333333 0.325015 Cd\n0.666667 0.333333 0.124984 Cd\n0.333333 0.666667 0.624975 Cd\n0.333333 0.666667 0.101691 I\n0.666667 0.333333 0.448301 I\n0.000000 0.000000 0.648274 I\n0.333333 0.666667 0.301730 I\n0.000000 0.000000 0.948296 I\n0.333333 0.666667 0.201722 I\n0.333333 0.666667 0.401729 I\n0.000000 0.000000 0.348309 I\n0.000000 0.000000 0.548294 I\n0.333333 0.666667 0.901715 I\n0.666667 0.333333 0.801692 I\n0.000000 0.000000 0.148283 I\n0.333333 0.666667 0.001710 I\n0.666667 0.333333 0.048291 I\n0.000000 0.000000 0.848285 I\n0.666667 0.333333 0.601677 I\n0.666667 0.333333 0.248299 I\n0.333333 0.666667 0.501723 I\n0.333333 0.666667 0.701716 I\n0.000000 0.000000 0.748294 I\n",
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{
"id": "mp-1219043",
"created_at": "2022-09-04T14:44:18.001077Z",
"structure_string": "Sn4 Sb2 Se4 I6\n1.0\n2.173018 -7.500611 0.000000\n2.173018 7.500611 0.000000\n0.000000 0.000000 19.038439\nSn Sb Se I\n4 2 4 6\ndirect\n0.876835 0.123165 0.503270 Sn\n0.137378 0.862622 0.514818 Sn\n0.862622 0.137378 0.014818 Sn\n0.123165 0.876835 0.003270 Sn\n0.209382 0.790618 0.294994 Sb\n0.790618 0.209382 0.794994 Sb\n0.279978 0.720022 0.419088 Se\n0.723667 0.276333 0.580918 Se\n0.276333 0.723667 0.080918 Se\n0.720022 0.279978 0.919088 Se\n0.573473 0.426527 0.342799 I\n0.445287 0.554713 0.608972 I\n0.554713 0.445287 0.108972 I\n0.426527 0.573473 0.842799 I\n0.841566 0.158434 0.251240 I\n0.158434 0.841566 0.751240 I\n",
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{
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"structure_string": "La2 Y1 C6\n1.0\n1.914674 3.768187 0.000000\n-1.914674 3.768187 0.000000\n0.000000 1.481830 10.002131\nLa Y C\n2 1 6\ndirect\n0.334563 0.334563 0.670381 La\n0.665437 0.665437 0.329619 La\n0.000000 0.000000 0.000000 Y\n0.736256 0.736256 0.881056 C\n0.066393 0.066393 0.534583 C\n0.400424 0.400424 0.183143 C\n0.263744 0.263744 0.118944 C\n0.599576 0.599576 0.816857 C\n0.933607 0.933607 0.465417 C\n",
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{
"id": "mp-673078",
"created_at": "2022-09-04T14:44:19.622134Z",
"structure_string": "Sn6 P6 O24\n1.0\n6.954602 4.213892 0.000000\n-6.954602 4.213892 0.000000\n0.000000 0.085201 9.708297\nSn P O\n6 6 24\ndirect\n0.993358 0.378794 0.547824 Sn\n0.416558 0.010326 0.540491 Sn\n0.655806 0.580446 0.536611 Sn\n0.378794 0.993358 0.047824 Sn\n0.010326 0.416558 0.040491 Sn\n0.580446 0.655806 0.036611 Sn\n0.351891 0.647309 0.331223 P\n0.985840 0.000782 0.966765 P\n0.358809 0.645846 0.739617 P\n0.645846 0.358809 0.239617 P\n0.647309 0.351891 0.831223 P\n0.000782 0.985840 0.466765 P\n0.985626 0.977498 0.313223 O\n0.323582 0.817140 0.366427 O\n0.202801 0.082230 0.525404 O\n0.449460 0.210346 0.199750 O\n0.793748 0.298911 0.198387 O\n0.550347 0.692484 0.674556 O\n0.182441 0.463668 0.371922 O\n0.082230 0.202801 0.025404 O\n0.382943 0.653695 0.901214 O\n0.817140 0.323582 0.866427 O\n0.645047 0.376541 0.669103 O\n0.210346 0.449460 0.699750 O\n0.534359 0.666389 0.393220 O\n0.912520 0.782189 0.534943 O\n0.092069 0.898182 0.030125 O\n0.898182 0.092069 0.530125 O\n0.376541 0.645047 0.169103 O\n0.666389 0.534359 0.893220 O\n0.298911 0.793748 0.698387 O\n0.463668 0.182441 0.871922 O\n0.977498 0.985626 0.813223 O\n0.653695 0.382943 0.401214 O\n0.692484 0.550347 0.174556 O\n0.782189 0.912520 0.034943 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.74143547411392,
"density_atomic": 0.06326649418499425,
"volume": 569.0215723781736,
"volume_molar": 9.518688900938582,
"formula_full": "Sn6 P6 O24",
"formula_reduced": "SnPO4",
"formula_anonymous": "ABC4",
"energy": -255.77174613,
"energy_per_atom": -7.104770725833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.28374613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0014017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.736000Z",
"spacegroup": 9
},
{
"id": "mp-10418",
"created_at": "2022-09-04T14:44:18.479490Z",
"structure_string": "Rb2 Sb2 O4\n1.0\n4.699047 4.059627 0.000000\n-4.699047 4.059627 0.000000\n0.000000 3.155868 4.718877\nRb Sb O\n2 2 4\ndirect\n0.642841 0.357159 0.250000 Rb\n0.357159 0.642841 0.750000 Rb\n0.915148 0.084852 0.750000 Sb\n0.084852 0.915148 0.250000 Sb\n0.775757 0.869856 0.212437 O\n0.130144 0.224243 0.287563 O\n0.869856 0.775757 0.712437 O\n0.224243 0.130144 0.787563 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.412898991807144,
"density_atomic": 0.044435023358620644,
"volume": 180.03816348726988,
"volume_molar": 13.552689533652895,
"formula_full": "Rb2 Sb2 O4",
"formula_reduced": "RbSbO2",
"formula_anonymous": "ABC2",
"energy": -44.92590328,
"energy_per_atom": -5.61573791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.17790328,
"band_gap": 2.2483000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.94e-05,
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"updated_at": "2021-11-28T01:36:37.340000Z",
"spacegroup": 15
},
{
"id": "mp-1224873",
"created_at": "2022-09-04T14:44:57.476780Z",
"structure_string": "Ga2 Te3\n1.0\n-2.964497 -2.964497 0.000000\n6.099338 -3.134841 -3.182382\n3.028048 -3.028048 6.260232\nGa Te\n2 3\ndirect\n0.669170 0.338339 0.393421 Ga\n0.462139 0.924279 0.202238 Ga\n0.982696 0.965391 0.993307 Te\n0.499329 0.998659 0.531795 Te\n0.261666 0.523332 0.254239 Te\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ga",
"Te"
],
"chemical_system": "Ga-Te",
"density": 3.7951273185646883,
"density_atomic": 0.021881250332617237,
"volume": 228.50613762901662,
"volume_molar": 27.52192250651742,
"formula_full": "Ga2 Te3",
"formula_reduced": "Ga2Te3",
"formula_anonymous": "A2B3",
"energy": -17.432719159999998,
"energy_per_atom": -3.4865438319999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.16671916,
"band_gap": 0.3640000000000001,
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"total_magnetization": 0.0010499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.406000Z",
"spacegroup": 8
}
]
}