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{
"id": "mp-766581",
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{
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"structure_string": "Sc2 V2 O8\n1.0\n4.902144 0.000000 0.000000\n0.000000 4.902144 0.000000\n-2.451072 -2.451072 5.402911\nSc V O\n2 2 8\ndirect\n0.625000 0.875000 0.250000 Sc\n0.375000 0.125000 0.750000 Sc\n0.125000 0.375000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.371820 0.719832 0.412822 O\n0.041001 0.192990 0.412822 O\n0.219832 0.541001 0.912822 O\n0.692990 0.871820 0.912822 O\n0.628180 0.280168 0.587178 O\n0.958999 0.807010 0.587178 O\n0.780168 0.458999 0.087178 O\n0.307010 0.128180 0.087178 O\n",
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"formula_full": "Sc2 V2 O8",
"formula_reduced": "ScVO4",
"formula_anonymous": "ABC4",
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{
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"created_at": "2022-09-04T14:41:36.233115Z",
"structure_string": "Sr4 U2 Mn2 O12\n1.0\n5.974771 0.000000 0.000000\n0.000000 5.885954 0.000000\n0.000000 5.865504 8.353959\nSr U Mn O\n4 2 2 12\ndirect\n0.459628 0.259226 0.248811 Sr\n0.040372 0.259226 0.748811 Sr\n0.540372 0.740774 0.751189 Sr\n0.959628 0.740774 0.251189 Sr\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.800712 0.671553 0.541491 O\n0.699288 0.671553 0.041491 O\n0.972779 0.840425 0.743465 O\n0.472779 0.159575 0.756535 O\n0.714493 0.244178 0.454060 O\n0.285507 0.755822 0.545940 O\n0.785507 0.244178 0.954060 O\n0.199288 0.328447 0.458509 O\n0.300712 0.328447 0.958509 O\n0.027221 0.159575 0.256535 O\n0.214493 0.755822 0.045940 O\n0.527221 0.840425 0.243465 O\n",
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"volume": 293.7855747283071,
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"formula_full": "Sr4 U2 Mn2 O12",
"formula_reduced": "Sr2UMnO6",
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{
"id": "mp-1223873",
"created_at": "2022-09-04T14:41:36.830686Z",
"structure_string": "Ho1 Sc1 B2 O6\n1.0\n5.535674 -2.448742 0.000000\n5.535674 2.448742 0.000000\n4.452457 0.000000 4.100689\nHo Sc B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Sc\n0.754571 0.754571 0.754571 B\n0.245429 0.245429 0.245429 B\n0.045365 0.479204 0.735119 O\n0.479204 0.735119 0.045365 O\n0.735119 0.045365 0.479204 O\n0.520796 0.264881 0.954635 O\n0.264881 0.954635 0.520796 O\n0.954635 0.520796 0.264881 O\n",
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"formula_full": "Ho1 Sc1 B2 O6",
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"updated_at": "2021-11-28T01:35:26.666000Z",
"spacegroup": 148
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{
"id": "mp-22530",
"created_at": "2022-09-04T14:41:36.237082Z",
"structure_string": "La4 Yb4 O12\n1.0\n5.926941 0.000000 0.000000\n0.000000 6.132683 0.000000\n0.000000 0.000000 8.461530\nLa Yb O\n4 4 12\ndirect\n0.511689 0.945091 0.482264 La\n0.488311 0.054909 0.982264 La\n0.988311 0.445091 0.482264 La\n0.011689 0.554909 0.982264 La\n0.999043 0.994389 0.739825 Yb\n0.000957 0.005611 0.239825 Yb\n0.500957 0.494389 0.739825 Yb\n0.499043 0.505611 0.239825 Yb\n0.361932 0.579422 0.492177 O\n0.638068 0.420578 0.992177 O\n0.138068 0.079422 0.492177 O\n0.861932 0.920578 0.992177 O\n0.302913 0.795122 0.824599 O\n0.697087 0.204878 0.324599 O\n0.197087 0.295122 0.824599 O\n0.802913 0.704878 0.324599 O\n0.834833 0.661051 0.684934 O\n0.165167 0.338949 0.184934 O\n0.665167 0.161051 0.684934 O\n0.334833 0.838949 0.184934 O\n",
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"elements": [
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"density": 7.77344643228011,
"density_atomic": 0.06502793704038208,
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"formula_full": "La4 Yb4 O12",
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"formula_anonymous": "ABC3",
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{
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"created_at": "2022-09-04T14:41:36.250342Z",
"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",
"nsites": 4,
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"elements": [
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{
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"created_at": "2022-09-04T14:41:36.257235Z",
"structure_string": "Cr10 S12\n1.0\n2.972426 -5.148392 0.000000\n2.972426 5.148392 0.000000\n0.000000 0.000000 11.460755\nCr S\n10 12\ndirect\n0.666667 0.333333 0.495726 Cr\n0.666667 0.333333 0.004274 Cr\n0.000000 0.000000 0.250000 Cr\n0.333333 0.666667 0.504274 Cr\n0.333333 0.666667 0.995726 Cr\n0.000000 0.000000 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.339302 0.007249 0.876340 S\n0.007249 0.667947 0.123660 S\n0.667947 0.007249 0.623660 S\n0.339302 0.332053 0.623660 S\n0.332053 0.992751 0.376340 S\n0.992751 0.332053 0.876340 S\n0.332053 0.339302 0.123660 S\n0.007249 0.339302 0.376340 S\n0.660698 0.667947 0.376340 S\n0.660698 0.992751 0.123660 S\n0.992751 0.660698 0.623660 S\n0.667947 0.660698 0.876340 S\n",
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{
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"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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{
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"structure_string": "Ca4 Cu2 As4 H8 O20\n1.0\n12.855151 0.000000 0.000000\n0.000000 5.881209 0.000000\n0.000000 2.175894 5.613108\nCa Cu As H O\n4 2 4 8 20\ndirect\n0.622110 0.280496 0.564375 Ca\n0.122110 0.219504 0.435625 Ca\n0.377890 0.719504 0.435625 Ca\n0.877890 0.780496 0.564375 Ca\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.622323 0.953199 0.228088 As\n0.122323 0.546801 0.771912 As\n0.377677 0.046801 0.771912 As\n0.877677 0.453199 0.228088 As\n0.642466 0.701861 0.702353 H\n0.142466 0.798139 0.297647 H\n0.357534 0.298139 0.297647 H\n0.857534 0.201861 0.702353 H\n0.706216 0.509295 0.910472 H\n0.206216 0.990705 0.089528 H\n0.293784 0.490705 0.089528 H\n0.793784 0.009295 0.910472 H\n0.538063 0.183366 0.238840 O\n0.038063 0.316634 0.761160 O\n0.461937 0.816634 0.761160 O\n0.961937 0.683366 0.238840 O\n0.553219 0.685926 0.309068 O\n0.053219 0.814074 0.690932 O\n0.446781 0.314074 0.690932 O\n0.946781 0.185926 0.309068 O\n0.678370 0.017576 0.954792 O\n0.178370 0.482424 0.045208 O\n0.321630 0.982424 0.045208 O\n0.821630 0.517576 0.954792 O\n0.706790 0.943181 0.455287 O\n0.206790 0.556819 0.544713 O\n0.293210 0.056819 0.544713 O\n0.793210 0.443181 0.455287 O\n0.635472 0.533339 0.822086 O\n0.135472 0.966661 0.177914 O\n0.364528 0.466661 0.177914 O\n0.864528 0.033339 0.822086 O\n",
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{
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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",
"nsites": 90,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.712888539944425,
"density_atomic": 0.06848402803079602,
"volume": 1314.1750359591676,
"volume_molar": 8.793496722026855,
"formula_full": "Sn30 O60",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -545.24558169,
"energy_per_atom": -6.058284241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -535.58558169,
"band_gap": 0.5225999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.574000Z",
"spacegroup": 1
},
{
"id": "mp-37839",
"created_at": "2022-09-04T14:41:36.291048Z",
"structure_string": "Li7 Ru1 O6\n1.0\n5.356366 0.000000 0.000000\n-2.672894 4.731149 0.000000\n-2.555376 -1.542406 5.018221\nLi Ru O\n7 1 6\ndirect\n0.391862 0.857724 0.625827 Li\n0.733759 0.355692 0.036235 Li\n0.854723 0.761617 0.346624 Li\n0.150620 0.254204 0.631929 Li\n0.293234 0.635610 0.998206 Li\n0.595569 0.104910 0.357631 Li\n0.704869 0.508083 0.620797 Li\n0.006376 0.009586 0.005143 Ru\n0.153274 0.782109 0.230740 O\n0.554016 0.633034 0.802463 O\n0.121153 0.901910 0.746892 O\n0.858671 0.090777 0.236667 O\n0.466370 0.370959 0.223044 O\n0.842503 0.231786 0.759801 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru",
"density": 3.207637063766647,
"density_atomic": 0.11008835487862113,
"volume": 127.17058053447906,
"volume_molar": 5.470279546496777,
"formula_full": "Li7 Ru1 O6",
"formula_reduced": "Li7RuO6",
"formula_anonymous": "AB6C7",
"energy": -80.07776302,
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"formation_energy": null,
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"energy_uncorrected": -75.95576302,
"band_gap": 0.6366,
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"is_magnetic": true,
"total_magnetization": 3.0000126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.129000Z",
"spacegroup": 1
},
{
"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,
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"elements": [
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"K",
"Al",
"Br"
],
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"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,
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"updated_at": "2021-11-28T01:35:29.942000Z",
"spacegroup": 225
}
]
}