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{
"id": "mp-1105923",
"created_at": "2022-09-04T14:43:19.710703Z",
"structure_string": "Ho4 Si8 Mo6\n1.0\n6.932249 0.000000 0.000000\n0.000000 6.749592 0.000000\n0.000000 2.233716 6.497479\nHo Si Mo\n4 8 6\ndirect\n0.669371 0.438885 0.190783 Ho\n0.169371 0.061115 0.809217 Ho\n0.330629 0.561115 0.809217 Ho\n0.830629 0.938885 0.190783 Ho\n0.456037 0.131970 0.090260 Si\n0.956037 0.368030 0.909740 Si\n0.543963 0.868030 0.909740 Si\n0.043963 0.631970 0.090260 Si\n0.868263 0.128785 0.504324 Si\n0.368263 0.371215 0.495676 Si\n0.131737 0.871215 0.495676 Si\n0.631737 0.628785 0.504324 Si\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162712 0.250555 0.248545 Mo\n0.662712 0.249445 0.751455 Mo\n0.837288 0.749445 0.751455 Mo\n0.337288 0.750555 0.248545 Mo\n",
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{
"id": "mp-1105922",
"created_at": "2022-09-04T14:47:59.496613Z",
"structure_string": "Ba4 Dy2 Ga2 Te10\n1.0\n2.259357 -10.205678 0.000000\n2.259357 10.205678 0.000000\n0.000000 0.000000 14.318163\nBa Dy Ga Te\n4 2 2 10\ndirect\n0.127097 0.872903 0.820728 Ba\n0.872903 0.127097 0.320728 Ba\n0.121111 0.878889 0.182312 Ba\n0.878889 0.121111 0.682312 Ba\n0.204809 0.795191 0.520226 Dy\n0.795191 0.204809 0.020226 Dy\n0.440560 0.559440 0.923493 Ga\n0.559440 0.440560 0.423493 Ga\n0.351911 0.648089 0.502874 Te\n0.648089 0.351911 0.002874 Te\n0.296373 0.703627 0.164319 Te\n0.703627 0.296373 0.664319 Te\n0.312885 0.687115 0.866507 Te\n0.687115 0.312885 0.366507 Te\n0.501557 0.498443 0.763052 Te\n0.498443 0.501557 0.263052 Te\n0.045022 0.954978 0.531639 Te\n0.954978 0.045022 0.031639 Te\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ba4 Dy2 Ga2 Te10",
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"formula_anonymous": "ABC2D5",
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"updated_at": "2021-11-28T01:38:23.272000Z",
"spacegroup": 36
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{
"id": "mp-1105918",
"created_at": "2022-09-04T14:39:59.297759Z",
"structure_string": "Cs8 O6\n1.0\n-4.658357 -4.658357 4.658357\n-4.658357 4.658357 -4.658357\n4.658357 -4.658357 -4.658357\nCs O\n8 6\ndirect\n0.098896 0.000000 0.500000 Cs\n0.000000 0.500000 0.098896 Cs\n0.500000 0.098896 0.000000 Cs\n0.401104 0.401104 0.401104 Cs\n0.000000 0.500000 0.598896 Cs\n0.598896 0.000000 0.500000 Cs\n0.500000 0.598896 0.000000 Cs\n0.901104 0.901104 0.901104 Cs\n0.375000 0.750000 0.625000 O\n0.125000 0.250000 0.875000 O\n0.750000 0.625000 0.375000 O\n0.250000 0.875000 0.125000 O\n0.625000 0.375000 0.750000 O\n0.875000 0.125000 0.250000 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cs-O",
"density": 4.760627108002041,
"density_atomic": 0.03462340210651698,
"volume": 404.35079016584723,
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"formula_full": "Cs8 O6",
"formula_reduced": "Cs4O3",
"formula_anonymous": "A3B4",
"energy": -51.9254297,
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"updated_at": "2021-11-28T01:34:45.892000Z",
"spacegroup": 220
},
{
"id": "mp-1105917",
"created_at": "2022-09-04T14:45:57.570482Z",
"structure_string": "Ca1 Ti4 Pd3 O12\n1.0\n-3.787709 3.787709 3.787709\n3.787709 -3.787709 3.787709\n3.787709 3.787709 -3.787709\nCa Ti Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.705853 0.821152 0.527005 O\n0.705853 0.178848 0.884702 O\n0.294147 0.821152 0.115298 O\n0.294147 0.178848 0.472995 O\n0.821152 0.527005 0.705853 O\n0.178848 0.884702 0.705853 O\n0.821152 0.115298 0.294147 O\n0.178848 0.472995 0.294147 O\n0.527005 0.705853 0.821152 O\n0.884702 0.705853 0.178848 O\n0.115298 0.294147 0.821152 O\n0.472995 0.294147 0.178848 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.09201109236101669,
"volume": 217.36509682471296,
"volume_molar": 6.545016046947254,
"formula_full": "Ca1 Ti4 Pd3 O12",
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"updated_at": "2021-11-28T01:37:09.240000Z",
"spacegroup": 204
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{
"id": "mp-1105916",
"created_at": "2022-09-04T14:43:44.459502Z",
"structure_string": "Fe2 S2 O14\n1.0\n0.241310 0.000000 6.079595\n6.644196 0.000000 -1.885134\n0.000000 7.051357 0.000000\nFe S O\n2 2 14\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.338722 0.369182 0.250000 S\n0.661278 0.630818 0.750000 S\n0.263485 0.247578 0.422577 O\n0.736515 0.752422 0.922577 O\n0.736515 0.752422 0.577423 O\n0.263485 0.247578 0.077423 O\n0.588221 0.434735 0.250000 O\n0.411779 0.565265 0.750000 O\n0.261293 0.556303 0.250000 O\n0.738707 0.443697 0.750000 O\n0.086696 0.074400 0.750000 O\n0.913304 0.925600 0.250000 O\n0.791774 0.149997 0.453828 O\n0.208226 0.850003 0.953828 O\n0.208226 0.850003 0.546172 O\n0.791774 0.149997 0.046172 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.304895181493685,
"density_atomic": 0.0624912478893446,
"volume": 288.04033537421464,
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"formula_full": "Fe2 S2 O14",
"formula_reduced": "FeSO7",
"formula_anonymous": "ABC7",
"energy": -108.58426732,
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"updated_at": "2021-11-28T01:36:18.797000Z",
"spacegroup": 11
},
{
"id": "mp-1105915",
"created_at": "2022-09-04T14:43:00.266078Z",
"structure_string": "Cs4 Sn4 F12\n1.0\n6.669265 0.000000 0.000000\n0.000000 4.961346 0.000000\n0.000000 4.680316 14.597889\nCs Sn F\n4 4 12\ndirect\n0.977400 0.120487 0.641641 Cs\n0.522600 0.120487 0.141641 Cs\n0.022600 0.879513 0.358359 Cs\n0.477400 0.879513 0.858359 Cs\n0.024565 0.634941 0.115700 Sn\n0.475435 0.634941 0.615700 Sn\n0.975435 0.365059 0.884300 Sn\n0.524565 0.365059 0.384300 Sn\n0.184002 0.469955 0.236742 F\n0.315998 0.469955 0.736742 F\n0.815998 0.530045 0.763258 F\n0.684002 0.530045 0.263258 F\n0.049528 0.031432 0.139928 F\n0.450472 0.031432 0.639928 F\n0.950472 0.968568 0.860072 F\n0.549528 0.968568 0.360072 F\n0.303593 0.706893 0.051166 F\n0.196407 0.706893 0.551166 F\n0.696407 0.293107 0.948834 F\n0.803593 0.293107 0.448834 F\n",
"nsites": 20,
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"elements": [
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"density": 4.243776148333527,
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"volume": 483.022706078646,
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"formula_full": "Cs4 Sn4 F12",
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"updated_at": "2021-11-28T01:36:01.875000Z",
"spacegroup": 14
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{
"id": "mp-1105914",
"created_at": "2022-09-04T14:41:56.173396Z",
"structure_string": "K4 Ca4 H12\n1.0\n6.311777 0.000000 0.000000\n0.000000 6.322585 0.000000\n0.000000 0.000000 8.933021\nK Ca H\n4 4 12\ndirect\n0.503403 0.516422 0.250000 K\n0.996597 0.016422 0.250000 K\n0.496597 0.483578 0.750000 K\n0.003403 0.983578 0.750000 K\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.056303 0.486033 0.250000 H\n0.443697 0.986033 0.250000 H\n0.943697 0.513967 0.750000 H\n0.556303 0.013967 0.750000 H\n0.278319 0.721866 0.970398 H\n0.221681 0.221866 0.529602 H\n0.721681 0.278134 0.470398 H\n0.778319 0.778134 0.029602 H\n0.721681 0.278134 0.029602 H\n0.778319 0.778134 0.470398 H\n0.278319 0.721866 0.529602 H\n0.221681 0.221866 0.970398 H\n",
"nsites": 20,
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"density": 1.5315700399330658,
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"updated_at": "2021-11-28T01:35:27.544000Z",
"spacegroup": 62
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{
"id": "mp-1105912",
"created_at": "2022-09-04T14:45:06.536280Z",
"structure_string": "Ce4 Al2 Ge12\n1.0\n4.317583 4.218412 0.000000\n-4.317583 4.218412 0.000000\n0.000000 2.147494 10.456909\nCe Al Ge\n4 2 12\ndirect\n0.836213 0.333612 0.663567 Ce\n0.333612 0.836213 0.663567 Ce\n0.163787 0.666388 0.336433 Ce\n0.666388 0.163787 0.336433 Ce\n0.800378 0.800378 0.801365 Al\n0.199622 0.199622 0.198635 Al\n0.147169 0.147169 0.437781 Ge\n0.852831 0.852831 0.562219 Ge\n0.361442 0.361442 0.584458 Ge\n0.638558 0.638558 0.415542 Ge\n0.065009 0.494222 0.883928 Ge\n0.494222 0.065009 0.883928 Ge\n0.934991 0.505778 0.116072 Ge\n0.505778 0.934991 0.116072 Ge\n0.067257 0.067257 0.883941 Ge\n0.932743 0.932743 0.116059 Ge\n0.491827 0.491827 0.883629 Ge\n0.508173 0.508173 0.116371 Ge\n",
"nsites": 18,
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"elements": [
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"density": 6.478525711997196,
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"volume": 380.91056029483434,
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"formula_full": "Ce4 Al2 Ge12",
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"updated_at": "2021-11-28T01:36:48.436000Z",
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{
"id": "mp-1105911",
"created_at": "2022-09-04T14:47:28.612147Z",
"structure_string": "Ti4 Pd12\n1.0\n2.781788 -4.818198 0.000000\n2.781788 4.818198 0.000000\n0.000000 0.000000 9.061783\nTi Pd\n4 12\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.833801 0.667603 0.250000 Pd\n0.332397 0.166199 0.250000 Pd\n0.833801 0.166199 0.250000 Pd\n0.166199 0.332397 0.750000 Pd\n0.667603 0.833801 0.750000 Pd\n0.166199 0.833801 0.750000 Pd\n",
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"elements": [
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"density": 10.0385985803606,
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"volume": 242.9138772801729,
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"formula_full": "Ti4 Pd12",
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{
"id": "mp-1105910",
"created_at": "2022-09-04T14:45:19.951292Z",
"structure_string": "Pu2 Zn17\n1.0\n5.125767 -4.506503 0.000000\n5.125767 4.506503 0.000000\n1.163711 0.000000 6.725164\nPu Zn\n2 17\ndirect\n0.665068 0.665068 0.665068 Pu\n0.334932 0.334932 0.334932 Pu\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.699383 0.300617 0.000000 Zn\n0.000000 0.699383 0.300617 Zn\n0.300617 0.000000 0.699383 Zn\n0.000000 0.300617 0.699383 Zn\n0.699383 0.000000 0.300617 Zn\n0.300617 0.699383 0.000000 Zn\n0.352189 0.352189 0.837808 Zn\n0.837808 0.352189 0.352189 Zn\n0.352189 0.837808 0.352189 Zn\n0.647811 0.647811 0.162192 Zn\n0.162192 0.647811 0.647811 Zn\n0.647811 0.162192 0.647811 Zn\n0.898452 0.898452 0.898452 Zn\n0.101548 0.101548 0.101548 Zn\n",
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"elements": [
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"volume": 310.6929512449445,
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"formula_full": "Pu2 Zn17",
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{
"id": "mp-1105908",
"created_at": "2022-09-04T14:41:21.145192Z",
"structure_string": "La10 Sn6\n1.0\n4.783473 -8.285218 0.000000\n4.783473 8.285218 0.000000\n0.000000 0.000000 6.944502\nLa Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.751254 0.751254 0.750000 La\n0.248746 0.000000 0.750000 La\n0.000000 0.248746 0.750000 La\n0.248746 0.248746 0.250000 La\n0.751254 0.000000 0.250000 La\n0.000000 0.751254 0.250000 La\n0.389729 0.389729 0.750000 Sn\n0.610271 0.000000 0.750000 Sn\n0.000000 0.610271 0.750000 Sn\n0.610271 0.610271 0.250000 Sn\n0.389729 0.000000 0.250000 Sn\n0.000000 0.389729 0.250000 Sn\n",
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"elements": [
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"volume": 550.4506260152278,
"volume_molar": 20.718069695586376,
"formula_full": "La10 Sn6",
"formula_reduced": "La5Sn3",
"formula_anonymous": "A3B5",
"energy": -84.49215511,
"energy_per_atom": -5.280759694375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.49215511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8792402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.623000Z",
"spacegroup": 193
},
{
"id": "mp-1105907",
"created_at": "2022-09-04T14:46:54.533900Z",
"structure_string": "Er12 Ni4\n1.0\n0.000000 0.000000 6.271036\n6.754259 0.000000 0.000000\n0.000000 9.455786 0.000000\nEr Ni\n12 4\ndirect\n0.320733 0.678501 0.065500 Er\n0.179267 0.178501 0.434500 Er\n0.679267 0.321499 0.565500 Er\n0.820733 0.821499 0.934500 Er\n0.679267 0.321499 0.934500 Er\n0.820733 0.821499 0.565500 Er\n0.320733 0.678501 0.434500 Er\n0.179267 0.178501 0.065500 Er\n0.861274 0.532716 0.250000 Er\n0.638726 0.032716 0.250000 Er\n0.138726 0.467284 0.750000 Er\n0.361274 0.967284 0.750000 Er\n0.056523 0.891768 0.250000 Ni\n0.443477 0.391768 0.250000 Ni\n0.943477 0.108232 0.750000 Ni\n0.556523 0.608232 0.750000 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Er",
"Ni"
],
"chemical_system": "Er-Ni",
"density": 9.294951566087864,
"density_atomic": 0.03994894767517251,
"volume": 400.5111756659285,
"volume_molar": 15.074591723833175,
"formula_full": "Er12 Ni4",
"formula_reduced": "Er3Ni",
"formula_anonymous": "AB3",
"energy": -82.18238895,
"energy_per_atom": -5.136399309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.18238895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.252000Z",
"spacegroup": 62
}
]
}