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{
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{
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{
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{
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"structure_string": "Er1 Tm1 Zn2\n1.0\n0.000000 3.538767 3.538767\n3.538767 0.000000 3.538767\n3.538767 3.538767 0.000000\nEr Tm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "mp-5716",
"created_at": "2022-09-04T14:41:34.638280Z",
"structure_string": "Ba1 Mo6 S8\n1.0\n6.658515 0.000000 0.000000\n0.244924 6.727106 0.000000\n0.089084 0.102060 6.793354\nBa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.567425 0.416517 0.233250 Mo\n0.432575 0.583483 0.766750 Mo\n0.418016 0.233525 0.563887 Mo\n0.581984 0.766475 0.436113 Mo\n0.241776 0.563699 0.419526 Mo\n0.758224 0.436301 0.580474 Mo\n0.260991 0.245740 0.252180 S\n0.739009 0.754260 0.747820 S\n0.392040 0.730210 0.125827 S\n0.607960 0.269790 0.874173 S\n0.733580 0.123171 0.386711 S\n0.266420 0.876829 0.613289 S\n0.125682 0.391617 0.733124 S\n0.874318 0.608383 0.266876 S\n",
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"density": 5.290554442026202,
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"volume": 304.29155501597637,
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"formula_full": "Ba1 Mo6 S8",
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"formula_anonymous": "AB6C8",
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"spacegroup": 2
},
{
"id": "mp-752755",
"created_at": "2022-09-04T14:41:36.263389Z",
"structure_string": "Na4 Sb4 O12\n1.0\n5.427104 0.000000 0.000000\n0.000000 5.488891 0.000000\n0.000000 0.000000 8.621511\nNa Sb O\n4 4 12\ndirect\n0.750000 0.000000 0.183419 Na\n0.250000 0.000000 0.816581 Na\n0.250000 0.500000 0.683419 Na\n0.750000 0.500000 0.316581 Na\n0.250000 0.000000 0.404185 Sb\n0.750000 0.000000 0.595815 Sb\n0.250000 0.500000 0.095815 Sb\n0.750000 0.500000 0.904185 Sb\n0.567764 0.182786 0.421849 O\n0.067764 0.182786 0.578151 O\n0.617450 0.250000 0.750000 O\n0.117450 0.250000 0.250000 O\n0.567764 0.317214 0.078151 O\n0.067764 0.317214 0.921849 O\n0.932236 0.682786 0.078151 O\n0.432236 0.682786 0.921849 O\n0.882550 0.750000 0.750000 O\n0.382550 0.750000 0.250000 O\n0.932236 0.817214 0.421849 O\n0.432236 0.817214 0.578151 O\n",
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{
"id": "mp-755108",
"created_at": "2022-09-04T14:41:35.218503Z",
"structure_string": "Tl4 Pb4 O14\n1.0\n0.000000 5.437036 5.437036\n5.437036 0.000000 5.437036\n5.437036 5.437036 0.000000\nTl Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tl\n0.625000 0.625000 0.625000 Tl\n0.625000 0.125000 0.625000 Tl\n0.125000 0.625000 0.625000 Tl\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.029474 0.470526 0.470526 O\n0.779474 0.779474 0.220526 O\n0.779474 0.220526 0.220526 O\n0.029474 0.029474 0.470526 O\n0.750000 0.750000 0.750000 O\n0.029474 0.470526 0.029474 O\n0.470526 0.029474 0.470526 O\n0.220526 0.779474 0.220526 O\n0.220526 0.220526 0.779474 O\n0.779474 0.220526 0.779474 O\n0.500000 0.500000 0.500000 O\n0.470526 0.029474 0.029474 O\n0.470526 0.470526 0.029474 O\n0.220526 0.779474 0.779474 O\n",
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{
"id": "mp-1244935",
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"structure_string": "Sn30 O60\n1.0\n11.226301 -0.424126 0.136042\n-0.435761 10.938702 -0.315645\n0.139953 -0.307362 10.728060\nSn O\n30 60\ndirect\n0.761958 0.166555 0.190489 Sn\n0.567792 0.583439 0.956612 Sn\n0.905374 0.831961 0.673214 Sn\n0.555740 0.837286 0.714003 Sn\n0.013065 0.655390 0.944557 Sn\n0.796716 0.523336 0.763274 Sn\n0.477045 0.334379 0.790402 Sn\n0.448747 0.177299 0.092762 Sn\n0.074811 0.600216 0.499818 Sn\n0.407392 0.907846 0.233174 Sn\n0.904995 0.407953 0.081244 Sn\n0.210493 0.690498 0.249361 Sn\n0.304377 0.752235 0.929407 Sn\n0.616417 0.862979 0.045741 Sn\n0.551442 0.573497 0.583304 Sn\n0.253510 0.425813 0.976654 Sn\n0.045484 0.942789 0.998322 Sn\n0.125864 0.301580 0.543952 Sn\n0.907260 0.672216 0.242592 Sn\n0.654521 0.794235 0.419675 Sn\n0.018347 0.157973 0.291003 Sn\n0.291031 0.413796 0.278245 Sn\n0.986922 0.138713 0.820628 Sn\n0.617775 0.470622 0.259011 Sn\n0.265228 0.127037 0.731088 Sn\n0.247924 0.015697 0.454187 Sn\n0.813888 0.095333 0.529669 Sn\n0.522138 0.234686 0.457231 Sn\n0.696573 0.118601 0.896556 Sn\n0.824021 0.391844 0.495227 Sn\n0.025833 0.320862 0.875101 O\n0.131266 0.807908 0.899546 O\n0.470107 0.410510 0.616144 O\n0.541773 0.468524 0.098735 O\n0.912853 0.292549 0.227332 O\n0.601052 0.608031 0.389946 O\n0.227739 0.566891 0.385810 O\n0.069793 0.346471 0.002758 O\n0.504419 0.746831 0.545348 O\n0.453002 0.395397 0.343290 O\n0.291262 0.293734 0.837494 O\n0.798232 0.251250 0.018309 O\n0.551322 0.215796 0.929429 O\n0.048982 0.747664 0.607379 O\n0.252538 0.965969 0.627274 O\n0.887045 0.509404 0.928975 O\n0.384338 0.828206 0.785735 O\n0.151174 0.303887 0.345735 O\n0.058696 0.724816 0.340578 O\n0.145056 0.474785 0.602553 O\n0.297922 0.309211 0.112897 O\n0.300421 0.828031 0.364161 O\n0.932663 0.985544 0.578619 O\n0.906136 0.422042 0.661924 O\n0.789509 0.524365 0.182287 O\n0.646164 0.442507 0.844793 O\n0.836923 0.079590 0.329867 O\n0.261604 0.816342 0.117041 O\n0.928878 0.525838 0.407794 O\n0.720500 0.525312 0.589570 O\n0.414346 0.488283 0.891107 O\n0.647986 0.982806 0.489287 O\n0.021929 0.569201 0.126662 O\n0.590265 0.197602 0.214394 O\n0.446252 0.164626 0.708633 O\n0.697392 0.356406 0.361752 O\n0.700705 0.709916 0.016011 O\n0.630751 0.935436 0.862983 O\n0.470837 0.976412 0.071816 O\n0.581358 0.657492 0.765028 O\n0.146510 0.075783 0.890918 O\n0.731609 0.022595 0.059013 O\n0.815890 0.145701 0.756575 O\n0.000690 0.080871 0.112729 O\n0.956311 0.241935 0.476933 O\n0.733638 0.797850 0.610119 O\n0.188504 0.587906 0.914104 O\n0.889310 0.693134 0.799477 O\n0.106497 0.024209 0.351503 O\n0.716214 0.238172 0.553284 O\n0.931945 0.952789 0.846264 O\n0.094164 0.177217 0.676786 O\n0.279260 0.545762 0.147617 O\n0.463582 0.726197 0.014378 O\n0.273174 0.201793 0.535289 O\n0.812152 0.791837 0.333707 O\n0.382606 0.065334 0.331620 O\n0.959803 0.787307 0.078940 O\n0.578616 0.997019 0.608946 O\n0.572897 0.846100 0.251698 O\n",
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"energy_uncorrected": -266.56168154,
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"updated_at": "2021-11-28T01:35:27.403000Z",
"spacegroup": 136
},
{
"id": "mp-1112328",
"created_at": "2022-09-04T14:41:36.292072Z",
"structure_string": "Cs1 K2 Al1 Br6\n1.0\n0.000000 5.879192 5.879192\n5.879192 0.000000 5.879192\n5.879192 5.879192 0.000000\nCs K Al Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.785541 0.214459 0.214459 Br\n0.214459 0.214459 0.785541 Br\n0.214459 0.785541 0.785541 Br\n0.214459 0.785541 0.214459 Br\n0.785541 0.214459 0.785541 Br\n0.785541 0.785541 0.214459 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Al",
"Br"
],
"chemical_system": "Al-Br-Cs-K",
"density": 2.93151871695707,
"density_atomic": 0.02460464334306011,
"volume": 406.4273503407868,
"volume_molar": 24.475627124660523,
"formula_full": "Cs1 K2 Al1 Br6",
"formula_reduced": "CsK2AlBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.98677398,
"energy_per_atom": -3.3986773980000002,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -30.78277398,
"band_gap": 3.2978,
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"is_magnetic": false,
"total_magnetization": 0.0002735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.942000Z",
"spacegroup": 225
},
{
"id": "mp-1103410",
"created_at": "2022-09-04T14:41:34.679185Z",
"structure_string": "Bi6 Te4 S2\n1.0\n2.189290 -3.791962 0.000000\n2.189290 3.791962 0.000000\n0.000000 0.000000 24.587575\nBi Te S\n6 4 2\ndirect\n0.000000 0.000000 0.883407 Bi\n0.000000 0.000000 0.116593 Bi\n0.666667 0.333333 0.712531 Bi\n0.333333 0.666667 0.287469 Bi\n0.333333 0.666667 0.535190 Bi\n0.666667 0.333333 0.464810 Bi\n0.333333 0.666667 0.796613 Te\n0.666667 0.333333 0.203387 Te\n0.000000 0.000000 0.639261 Te\n0.000000 0.000000 0.360739 Te\n0.666667 0.333333 0.933302 S\n0.333333 0.666667 0.066698 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"Te",
"S"
],
"chemical_system": "Bi-S-Te",
"density": 7.43721424052128,
"density_atomic": 0.029394649282081048,
"volume": 408.2375634029146,
"volume_molar": 20.487200586098137,
"formula_full": "Bi6 Te4 S2",
"formula_reduced": "Bi3Te2S",
"formula_anonymous": "AB2C3",
"energy": -49.13648241,
"energy_per_atom": -4.0947068675,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -46.44248241,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.358000Z",
"spacegroup": 164
},
{
"id": "mp-570182",
"created_at": "2022-09-04T14:41:47.041633Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n11.769829 -2.088544 0.000000\n11.769829 2.088544 0.000000\n11.399219 0.000000 3.598430\nCa Si Br\n3 1 2\ndirect\n0.451197 0.451197 0.451197 Ca\n0.573289 0.573289 0.573289 Ca\n0.998790 0.998790 0.998790 Ca\n0.285968 0.285968 0.285968 Si\n0.840967 0.840967 0.840967 Br\n0.728789 0.728789 0.728789 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 2.8921627016981644,
"density_atomic": 0.03391520243366889,
"volume": 176.91181445060684,
"volume_molar": 17.75646414547594,
"formula_full": "Ca3 Si1 Br2",
"formula_reduced": "Ca3SiBr2",
"formula_anonymous": "AB2C3",
"energy": -21.97125888,
"energy_per_atom": -3.66187648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.97425888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3648463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.889000Z",
"spacegroup": 160
}
]
}