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{
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{
"id": "mp-1236711",
"created_at": "2022-09-04T14:41:12.420189Z",
"structure_string": "Li1 Cd4 Tc4 O12\n1.0\n5.604479 0.042571 -0.001963\n0.042563 5.555758 -0.005797\n-0.003408 -0.007974 7.931529\nLi Cd Tc O\n1 4 4 12\ndirect\n0.774578 0.680043 0.252478 Li\n0.437951 0.424056 0.246014 Cd\n0.991652 0.080026 0.254357 Cd\n0.490462 0.461004 0.746247 Cd\n0.009942 0.981448 0.744512 Cd\n0.002089 0.516620 0.986221 Tc\n0.499021 0.005824 0.503705 Tc\n0.998441 0.518738 0.511852 Tc\n0.499467 0.001244 0.994174 Tc\n0.810299 0.823131 0.045329 O\n0.694516 0.321975 0.449289 O\n0.196178 0.210721 0.548873 O\n0.302590 0.709911 0.947249 O\n0.203238 0.212946 0.947448 O\n0.298212 0.715606 0.567715 O\n0.813063 0.831287 0.455515 O\n0.702055 0.315275 0.048596 O\n0.396779 0.987071 0.250021 O\n0.067021 0.499281 0.250831 O\n0.606932 0.047454 0.749649 O\n0.895988 0.537294 0.749926 O\n",
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{
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"structure_string": "Ce2 Te4\n1.0\n4.506471 0.000000 0.000000\n0.000000 4.506471 0.000000\n0.000000 0.000000 9.060938\nCe Te\n2 4\ndirect\n0.500000 0.000000 0.730297 Ce\n0.000000 0.500000 0.269703 Ce\n0.000000 0.000000 0.000000 Te\n0.000000 0.500000 0.629183 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.370817 Te\n",
"nsites": 6,
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"elements": [
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"density": 7.134723801485132,
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"formula_full": "Ce2 Te4",
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"spacegroup": 129
},
{
"id": "mp-573691",
"created_at": "2022-09-04T14:41:12.425213Z",
"structure_string": "K8\n1.0\n4.480404 -7.407795 0.000000\n4.480404 7.407795 0.000000\n0.000000 0.000000 8.914782\nK\n8\ndirect\n0.778657 0.221343 0.000000 K\n0.721343 0.278657 0.500000 K\n0.681016 0.681016 0.180153 K\n0.278657 0.721343 0.500000 K\n0.181016 0.181016 0.319847 K\n0.818984 0.818984 0.680153 K\n0.221343 0.778657 0.000000 K\n0.318984 0.318984 0.819847 K\n",
"nsites": 8,
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"energy": -8.62728555,
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"spacegroup": 64
},
{
"id": "mp-1211440",
"created_at": "2022-09-04T14:41:12.428560Z",
"structure_string": "K4 Pb2 Cl12\n1.0\n7.353717 0.000000 0.000000\n0.000000 7.345606 0.000000\n0.000000 7.249973 10.430846\nK Pb Cl\n4 2 12\ndirect\n0.040036 0.735718 0.754873 K\n0.959964 0.264282 0.245127 K\n0.540036 0.264282 0.745127 K\n0.459964 0.735718 0.254873 K\n0.500000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.293098 0.693712 0.524820 Cl\n0.706902 0.306288 0.475180 Cl\n0.793098 0.306288 0.975180 Cl\n0.206902 0.693712 0.024820 Cl\n0.783171 0.773707 0.522056 Cl\n0.216829 0.226293 0.477944 Cl\n0.283171 0.226293 0.977944 Cl\n0.716829 0.773707 0.022056 Cl\n0.496574 0.803813 0.744201 Cl\n0.503426 0.196187 0.255799 Cl\n0.996574 0.196187 0.755799 Cl\n0.003426 0.803813 0.244201 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.935988081334199,
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"formula_full": "K4 Pb2 Cl12",
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{
"id": "mp-1228892",
"created_at": "2022-09-04T14:41:12.436852Z",
"structure_string": "Cs2 Cr2 Cu2 F12\n1.0\n-3.655824 3.715400 5.317737\n3.655824 -3.715400 5.317737\n3.655824 3.715400 -5.317737\nCs Cr Cu F\n2 2 2 12\ndirect\n0.371972 0.121972 0.250000 Cs\n0.628028 0.878028 0.750000 Cs\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.312296 0.562296 0.750000 F\n0.932694 0.182694 0.750000 F\n0.330271 0.187095 0.759998 F\n0.927097 0.570273 0.740002 F\n0.330271 0.570273 0.143176 F\n0.927097 0.187095 0.356824 F\n0.687704 0.437704 0.250000 F\n0.067306 0.817306 0.250000 F\n0.669729 0.812905 0.240002 F\n0.072903 0.429727 0.259998 F\n0.669729 0.429727 0.856824 F\n0.072903 0.812905 0.643176 F\n",
"nsites": 18,
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"density": 4.166151717380229,
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"volume": 288.9200639141601,
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"formula_full": "Cs2 Cr2 Cu2 F12",
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"formula_anonymous": "ABCD6",
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"spacegroup": 74
},
{
"id": "mp-757526",
"created_at": "2022-09-04T14:41:12.493636Z",
"structure_string": "Li4 V3 Co3 W2 O16\n1.0\n3.008557 5.162127 0.000000\n-3.008557 5.162127 0.000000\n0.000000 0.087208 9.773393\nLi V Co W O\n4 3 3 2 16\ndirect\n0.667443 0.667443 0.904730 Li\n0.997229 0.997229 0.988201 Li\n0.997889 0.997889 0.486022 Li\n0.336546 0.336546 0.405426 Li\n0.823510 0.823510 0.225027 V\n0.655358 0.164437 0.717702 V\n0.164437 0.655358 0.717702 V\n0.830373 0.341674 0.211283 Co\n0.341674 0.830373 0.211283 Co\n0.171125 0.171125 0.711380 Co\n0.660627 0.660627 0.490013 W\n0.332478 0.332478 0.989910 W\n0.823360 0.341887 0.586007 O\n0.523608 0.523608 0.352965 O\n0.683860 0.683860 0.108842 O\n0.989981 0.989981 0.296047 O\n0.998636 0.998636 0.799470 O\n0.341887 0.823360 0.586007 O\n0.961558 0.534609 0.352850 O\n0.534609 0.961558 0.352850 O\n0.169470 0.169470 0.082402 O\n0.822526 0.822526 0.592406 O\n0.487576 0.040865 0.850871 O\n0.040865 0.487576 0.850871 O\n0.340664 0.340664 0.607023 O\n0.649314 0.169096 0.089478 O\n0.479592 0.479592 0.851588 O\n0.169096 0.649314 0.089478 O\n",
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],
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"volume": 303.57240222207463,
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"formula_full": "Li4 V3 Co3 W2 O16",
"formula_reduced": "Li4V3Co3(WO8)2",
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"spacegroup": 8
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{
"id": "mp-771971",
"created_at": "2022-09-04T14:41:12.494888Z",
"structure_string": "Li4 Mn6 Ni2 O16\n1.0\n2.898677 -5.020656 0.000000\n2.898677 5.020656 0.000000\n0.000000 0.000000 9.582912\nLi Mn Ni O\n4 6 2 16\ndirect\n0.333333 0.666667 0.885852 Li\n0.000000 0.000000 0.998884 Li\n0.000000 0.000000 0.498884 Li\n0.666667 0.333333 0.385852 Li\n0.168685 0.831315 0.215208 Mn\n0.168685 0.337369 0.215208 Mn\n0.662631 0.831315 0.215208 Mn\n0.337369 0.168685 0.715208 Mn\n0.831315 0.662631 0.715208 Mn\n0.831315 0.168685 0.715208 Mn\n0.333333 0.666667 0.489254 Ni\n0.666667 0.333333 0.989254 Ni\n0.158489 0.841511 0.607064 O\n0.035098 0.517549 0.330728 O\n0.333333 0.666667 0.108848 O\n0.000000 0.000000 0.312091 O\n0.000000 0.000000 0.812091 O\n0.158489 0.316978 0.607064 O\n0.482451 0.964902 0.330728 O\n0.482451 0.517549 0.330728 O\n0.316978 0.158489 0.107064 O\n0.683022 0.841511 0.607064 O\n0.517549 0.482451 0.830728 O\n0.517549 0.035098 0.830728 O\n0.666667 0.333333 0.608848 O\n0.841511 0.683022 0.107064 O\n0.964902 0.482451 0.830728 O\n0.841511 0.158489 0.107064 O\n",
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{
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"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.910586 0.092900 0.024369\n-0.044098 4.798822 -9.251963\n0.109294 -4.836618 -3.106395\nMg V O F\n1 8 8 8\ndirect\n0.000000 0.500000 0.000000 Mg\n0.481651 0.256852 0.761405 V\n0.500000 0.000000 0.500000 V\n0.518349 0.743148 0.238595 V\n0.500000 0.500000 0.000000 V\n0.978114 0.227243 0.281384 V\n0.021886 0.772757 0.718615 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.790238 0.074048 0.278171 O\n0.702668 0.823620 0.496034 O\n0.741534 0.575913 0.225480 O\n0.740348 0.340380 0.015090 O\n0.258466 0.424087 0.774520 O\n0.259652 0.659620 0.984910 O\n0.297332 0.176380 0.503966 O\n0.209762 0.925952 0.721829 O\n0.766743 0.586440 0.746666 F\n0.771919 0.325549 0.526893 F\n0.773486 0.826802 0.995630 F\n0.700329 0.084358 0.769825 F\n0.299671 0.915642 0.230175 F\n0.228081 0.674451 0.473107 F\n0.226514 0.173198 0.004370 F\n0.233257 0.413560 0.253334 F\n",
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"formula_full": "Mg1 V8 O8 F8",
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{
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"created_at": "2022-09-04T14:41:12.513903Z",
"structure_string": "Pr4 S4 O4\n1.0\n6.045646 0.000000 0.000000\n0.000000 5.866661 0.000000\n0.000000 1.486186 6.392140\nPr S O\n4 4 4\ndirect\n0.996226 0.710983 0.675074 Pr\n0.003774 0.289017 0.324926 Pr\n0.503774 0.210983 0.675074 Pr\n0.496226 0.789017 0.324926 Pr\n0.935204 0.844833 0.092149 S\n0.564796 0.344833 0.092149 S\n0.064796 0.155167 0.907851 S\n0.435204 0.655167 0.907851 S\n0.751723 0.505817 0.505085 O\n0.748277 0.005817 0.505085 O\n0.251723 0.994183 0.494915 O\n0.248277 0.494183 0.494915 O\n",
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{
"id": "mp-1203433",
"created_at": "2022-09-04T14:41:12.533153Z",
"structure_string": "Hg12 As4 O20\n1.0\n9.268327 0.000000 0.000000\n0.000000 7.198157 0.000000\n0.000000 5.781049 9.085867\nHg As O\n12 4 20\ndirect\n0.137027 0.657493 0.345209 Hg\n0.362973 0.657493 0.845209 Hg\n0.862973 0.342507 0.654791 Hg\n0.637027 0.342507 0.154791 Hg\n0.004192 0.774007 0.986011 Hg\n0.495808 0.774007 0.486011 Hg\n0.995808 0.225993 0.013989 Hg\n0.504192 0.225993 0.513989 Hg\n0.368730 0.959323 0.053664 Hg\n0.131270 0.959323 0.553664 Hg\n0.631270 0.040677 0.946336 Hg\n0.868730 0.040677 0.446336 Hg\n0.240487 0.302245 0.709874 As\n0.259513 0.302245 0.209874 As\n0.759513 0.697755 0.290126 As\n0.740487 0.697755 0.790126 As\n0.136084 0.862074 0.114786 O\n0.363916 0.862074 0.614786 O\n0.863916 0.137926 0.885214 O\n0.636084 0.137926 0.385214 O\n0.231265 0.335865 0.856084 O\n0.268735 0.335865 0.356084 O\n0.768735 0.664135 0.143916 O\n0.731265 0.664135 0.643916 O\n0.179259 0.048322 0.756674 O\n0.320741 0.048322 0.256674 O\n0.820741 0.951678 0.243326 O\n0.679259 0.951678 0.743326 O\n0.128903 0.513905 0.575614 O\n0.371097 0.513905 0.075614 O\n0.871097 0.486095 0.424386 O\n0.628903 0.486095 0.924386 O\n0.417571 0.352595 0.643141 O\n0.082429 0.352595 0.143141 O\n0.582429 0.647405 0.356859 O\n0.917571 0.647405 0.856859 O\n",
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"formula_full": "Hg12 As4 O20",
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"energy": -159.49209918,
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},
{
"id": "mp-12613",
"created_at": "2022-09-04T14:41:12.663294Z",
"structure_string": "La4 Ni4 Sn4\n1.0\n4.753954 0.000000 0.000000\n0.000000 7.295764 0.000000\n0.000000 0.000000 7.810780\nLa Ni Sn\n4 4 4\ndirect\n0.750000 0.315361 0.031447 La\n0.250000 0.684639 0.968553 La\n0.250000 0.815361 0.468553 La\n0.750000 0.184639 0.531447 La\n0.250000 0.425179 0.675813 Ni\n0.750000 0.574821 0.324187 Ni\n0.250000 0.074821 0.175813 Ni\n0.750000 0.925179 0.824187 Ni\n0.250000 0.100745 0.823113 Sn\n0.750000 0.600745 0.676887 Sn\n0.250000 0.399255 0.323113 Sn\n0.750000 0.899255 0.176887 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Ni",
"Sn"
],
"chemical_system": "La-Ni-Sn",
"density": 7.755330343393208,
"density_atomic": 0.04429565094177045,
"volume": 270.90695688781705,
"volume_molar": 13.595331893680715,
"formula_full": "La4 Ni4 Sn4",
"formula_reduced": "LaNiSn",
"formula_anonymous": "ABC",
"energy": -66.50338944,
"energy_per_atom": -5.541949120000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.50338944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.441000Z",
"spacegroup": 62
},
{
"id": "mp-1104024",
"created_at": "2022-09-04T14:41:12.701577Z",
"structure_string": "Cs4 Ge2 Se8\n1.0\n3.920686 7.815741 0.000000\n-3.920686 7.815741 0.000000\n0.000000 5.442355 8.846360\nCs Ge Se\n4 2 8\ndirect\n0.158767 0.158767 0.715060 Cs\n0.841233 0.841233 0.284940 Cs\n0.408240 0.408240 0.858150 Cs\n0.591760 0.591760 0.141850 Cs\n0.157292 0.157292 0.298119 Ge\n0.842708 0.842708 0.701881 Ge\n0.839388 0.332112 0.466140 Se\n0.332112 0.839388 0.466140 Se\n0.160612 0.667888 0.533860 Se\n0.667888 0.160612 0.533860 Se\n0.125575 0.125575 0.104306 Se\n0.874425 0.874425 0.895694 Se\n0.315157 0.315157 0.269651 Se\n0.684843 0.684843 0.730349 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"Se"
],
"chemical_system": "Cs-Ge-Se",
"density": 4.007957891661226,
"density_atomic": 0.025822673853981907,
"volume": 542.1591923115728,
"volume_molar": 23.32113550305858,
"formula_full": "Cs4 Ge2 Se8",
"formula_reduced": "Cs2GeSe4",
"formula_anonymous": "AB2C4",
"energy": -55.53068847,
"energy_per_atom": -3.966477747857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.75468847,
"band_gap": 1.6824,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.325000Z",
"spacegroup": 12
}
]
}