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{
"id": "mp-1095046",
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"structure_string": "La2 Ge4 Ir4\n1.0\n4.308179 0.000000 0.000000\n0.000000 4.308179 0.000000\n0.000000 0.000000 10.289238\nLa Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.255597 La\n0.500000 0.000000 0.744403 La\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.870048 Ge\n0.500000 0.000000 0.129952 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.628072 Ir\n0.500000 0.000000 0.371928 Ir\n",
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{
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"formula_full": "Ba6 Na2 Os4 O18",
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"updated_at": "2021-11-28T01:37:38.772000Z",
"spacegroup": 194
},
{
"id": "mp-1207779",
"created_at": "2022-09-04T14:46:26.571286Z",
"structure_string": "Y8 Ir2\n1.0\n-5.477307 -5.477307 0.000000\n-5.477307 0.000000 -5.477307\n0.000000 -5.477307 -5.477307\nY Ir\n8 2\ndirect\n0.612020 0.612020 0.612020 Y\n0.163941 0.612020 0.612020 Y\n0.612020 0.163941 0.612020 Y\n0.586059 0.137980 0.137980 Y\n0.137980 0.137980 0.137980 Y\n0.612020 0.612020 0.163941 Y\n0.137980 0.586059 0.137980 Y\n0.137980 0.137980 0.586059 Y\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"elements": [
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"volume": 328.6481912116865,
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"formula_full": "Y8 Ir2",
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"energy": -68.23499869,
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"spacegroup": 227
},
{
"id": "mp-1246376",
"created_at": "2022-09-04T14:46:26.667369Z",
"structure_string": "La1 Mg2 W3 S8\n1.0\n6.593456 0.047781 4.031568\n2.243180 6.199791 4.031053\n0.287169 0.202417 7.564034\nLa Mg W S\n1 2 3 8\ndirect\n0.499988 0.500004 0.499974 La\n0.875369 0.875364 0.867794 Mg\n0.124657 0.124645 0.132269 Mg\n0.500297 0.500255 0.999447 W\n0.999731 0.499998 0.500291 W\n0.500000 0.999771 0.500245 W\n0.743196 0.743216 0.734540 S\n0.235840 0.235845 0.725474 S\n0.241811 0.730868 0.235533 S\n0.730879 0.241814 0.235518 S\n0.758178 0.268983 0.764422 S\n0.269008 0.758184 0.764440 S\n0.256933 0.256935 0.265443 S\n0.764117 0.764113 0.274610 S\n",
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"formula_full": "La1 Mg2 W3 S8",
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"spacegroup": 12
},
{
"id": "mp-1194155",
"created_at": "2022-09-04T14:46:26.718021Z",
"structure_string": "Zn1 Sn2 H12 O6 F6\n1.0\n-6.737746 0.073424 2.113716\n-0.905640 -6.911248 1.600750\n-0.017291 -0.107808 7.170920\nZn Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.323059 0.365245 0.310605 Sn\n0.676941 0.634755 0.689395 Sn\n0.248916 0.272135 0.915113 H\n0.751084 0.727865 0.084887 H\n0.072712 0.368015 0.814066 H\n0.927288 0.631985 0.185934 H\n0.901975 0.239121 0.252218 H\n0.098025 0.760879 0.747782 H\n0.790342 0.051913 0.360226 H\n0.209658 0.948087 0.639774 H\n0.235332 0.945009 0.257033 H\n0.764668 0.054991 0.742967 H\n0.349387 0.827933 0.084790 H\n0.650613 0.172067 0.915210 H\n0.155392 0.243922 0.849163 O\n0.844608 0.756078 0.150837 O\n0.827107 0.144394 0.230733 O\n0.172893 0.855606 0.769267 O\n0.215553 0.870926 0.164723 O\n0.784447 0.129074 0.835277 O\n0.269377 0.072473 0.409191 F\n0.730623 0.927527 0.590809 F\n0.031745 0.414053 0.271579 F\n0.968255 0.585947 0.728421 F\n0.421080 0.302577 0.020236 F\n0.578920 0.697423 0.979764 F\n",
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"elements": [
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"volume": 333.1885603560617,
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"formula_full": "Zn1 Sn2 H12 O6 F6",
"formula_reduced": "ZnSn2H12(OF)6",
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"energy": -137.53751882,
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"updated_at": "2021-11-28T01:37:31.117000Z",
"spacegroup": 2
},
{
"id": "mp-1101922",
"created_at": "2022-09-04T14:46:26.747754Z",
"structure_string": "Eu4 Fe8\n1.0\n5.501304 0.000000 0.000000\n-2.750652 4.764269 0.000000\n0.000000 0.000000 8.536266\nEu Fe\n4 8\ndirect\n0.333333 0.666667 0.442657 Eu\n0.666667 0.333333 0.557343 Eu\n0.666667 0.333333 0.942657 Eu\n0.333333 0.666667 0.057343 Eu\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.852858 0.147142 0.250000 Fe\n0.852858 0.705717 0.250000 Fe\n0.294283 0.147142 0.250000 Fe\n0.147142 0.852858 0.750000 Fe\n0.147142 0.294283 0.750000 Fe\n0.705717 0.852858 0.750000 Fe\n",
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"volume": 223.73290360154033,
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"formula_full": "Eu4 Fe8",
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{
"id": "mp-866538",
"created_at": "2022-09-04T14:46:26.750755Z",
"structure_string": "Ca6 Sn5 S16\n1.0\n-2.501180 2.501180 26.619279\n2.501180 -2.501180 26.619279\n2.501180 2.501180 -26.619279\nCa Sn S\n6 5 16\ndirect\n0.545730 0.545730 0.000000 Ca\n0.454270 0.454270 0.000000 Ca\n0.631846 0.631846 0.000000 Ca\n0.368154 0.368154 0.000000 Ca\n0.713161 0.713161 0.000000 Ca\n0.286839 0.286839 0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n0.094474 0.094474 0.000000 Sn\n0.905526 0.905526 0.000000 Sn\n0.190879 0.190879 0.000000 Sn\n0.809121 0.809121 0.000000 Sn\n0.046536 0.046536 0.000000 S\n0.953464 0.953464 0.000000 S\n0.139868 0.139868 0.000000 S\n0.860132 0.860132 0.000000 S\n0.235317 0.235317 0.000000 S\n0.764683 0.764683 0.000000 S\n0.680263 0.180263 0.500000 S\n0.819737 0.319737 0.500000 S\n0.319737 0.819737 0.500000 S\n0.180263 0.680263 0.500000 S\n0.589957 0.089957 0.500000 S\n0.910043 0.410043 0.500000 S\n0.410043 0.910043 0.500000 S\n0.089957 0.589957 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n",
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{
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"structure_string": "Nb2 P2 Cl20\n1.0\n7.347821 0.000000 0.000000\n-2.128229 7.290841 0.000000\n-0.285097 -0.363645 14.168871\nNb P Cl\n2 2 20\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.380553 0.591828 0.760715 P\n0.619447 0.408172 0.239285 P\n0.293864 0.078895 0.920991 Cl\n0.706136 0.921105 0.079009 Cl\n0.111602 0.268880 0.099414 Cl\n0.888398 0.731120 0.900586 Cl\n0.126761 0.827216 0.109151 Cl\n0.873239 0.172784 0.890849 Cl\n0.225140 0.290248 0.477405 Cl\n0.774860 0.709752 0.522595 Cl\n0.230033 0.846219 0.455432 Cl\n0.769967 0.153781 0.544568 Cl\n0.102023 0.007657 0.660627 Cl\n0.897977 0.992343 0.339373 Cl\n0.658384 0.411588 0.103411 Cl\n0.341616 0.588412 0.896589 Cl\n0.864760 0.476479 0.306342 Cl\n0.135240 0.523521 0.693658 Cl\n0.473207 0.164121 0.276021 Cl\n0.526793 0.835879 0.723979 Cl\n0.480577 0.584750 0.273775 Cl\n0.519423 0.415250 0.726225 Cl\n",
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{
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"structure_string": "Na4 Ag1 Cl5\n1.0\n-2.010587 2.833915 10.022855\n2.010587 -2.833915 10.022855\n2.010587 2.833915 -10.022855\nNa Ag Cl\n4 1 5\ndirect\n0.599741 0.599741 0.000000 Na\n0.200070 0.200070 0.000000 Na\n0.799930 0.799930 0.000000 Na\n0.400259 0.400259 0.000000 Na\n0.000000 0.000000 0.000000 Ag\n0.299978 0.799978 0.500000 Cl\n0.899354 0.399354 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.100646 0.600646 0.500000 Cl\n0.700022 0.200022 0.500000 Cl\n",
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{
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"structure_string": "Sr4 Y2 Sn4 O14\n1.0\n-2.744427 2.844049 13.849068\n2.744427 -2.844049 13.849068\n2.744427 2.844049 -13.849068\nSr Y Sn O\n4 2 4 14\ndirect\n0.810825 0.724073 0.913777 Sr\n0.189704 0.275927 0.086752 Sr\n0.689704 0.602952 0.913777 Sr\n0.310825 0.397048 0.086752 Sr\n0.517249 0.500000 0.017249 Y\n0.017249 0.000000 0.017249 Y\n0.437111 0.921982 0.520083 Sn\n0.598102 0.078018 0.515130 Sn\n0.098102 0.582972 0.520083 Sn\n0.937111 0.417028 0.515130 Sn\n0.006287 0.512375 0.018663 O\n0.506287 0.487625 0.493912 O\n0.216367 0.198923 0.515942 O\n0.317019 0.801077 0.017444 O\n0.817019 0.799575 0.515942 O\n0.716367 0.200425 0.017444 O\n0.716502 0.698972 0.518732 O\n0.819760 0.301028 0.017530 O\n0.319760 0.302230 0.518732 O\n0.216502 0.697770 0.017530 O\n0.871163 0.353669 0.528344 O\n0.174676 0.646331 0.517495 O\n0.674676 0.157181 0.528344 O\n0.371163 0.842819 0.517495 O\n",
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{
"id": "mp-532462",
"created_at": "2022-09-04T14:46:26.969416Z",
"structure_string": "Ca56 Mn4 As44\n1.0\n-7.879051 7.879950 10.515530\n7.879051 -7.879950 10.515530\n7.879051 7.879950 -10.515530\nCa Mn As\n56 4 44\ndirect\n0.146488 0.749150 0.398284 Ca\n0.878053 0.746655 0.282671 Ca\n0.649438 0.783559 0.277477 Ca\n0.000098 0.522093 0.336977 Ca\n0.121235 0.970557 0.603293 Ca\n0.154154 0.371513 0.368558 Ca\n0.231787 0.128905 0.349290 Ca\n0.779614 0.628905 0.397118 Ca\n0.226679 0.751163 0.665090 Ca\n0.500000 0.897943 0.397943 Ca\n0.002955 0.871513 0.717360 Ca\n0.730612 0.882868 0.605050 Ca\n0.000000 0.602403 0.602403 Ca\n0.309957 0.977200 0.474893 Ca\n0.999902 0.336879 0.521996 Ca\n0.414190 0.748975 0.477440 Ca\n0.773321 0.438411 0.524484 Ca\n0.367264 0.470557 0.349321 Ca\n0.220386 0.617504 0.849290 Ca\n0.867208 0.019515 0.395399 Ca\n0.585810 0.063250 0.334785 Ca\n0.463984 0.246655 0.368602 Ca\n0.814884 0.836879 0.836977 Ca\n0.997045 0.714405 0.868558 Ca\n0.853512 0.251796 0.602662 Ca\n0.536016 0.904617 0.782671 Ca\n0.624116 0.519515 0.652306 Ca\n0.121947 0.404617 0.868602 Ca\n0.378437 0.600938 0.634283 Ca\n0.878765 0.482057 0.849321 Ca\n0.966655 0.100938 0.722501 Ca\n0.649134 0.751796 0.898284 Ca\n0.506081 0.283559 0.634121 Ca\n0.690043 0.164935 0.667242 Ca\n0.033345 0.755846 0.134283 Ca\n0.913927 0.938411 0.165090 Ca\n0.632736 0.982057 0.103293 Ca\n0.277818 0.382868 0.652256 Ca\n0.132792 0.528191 0.152306 Ca\n0.728465 0.563250 0.977440 Ca\n0.086073 0.251163 0.024484 Ca\n0.497693 0.664935 0.974893 Ca\n0.185116 0.022093 0.021996 Ca\n0.500000 0.397943 0.897943 Ca\n0.768213 0.117504 0.897118 Ca\n0.493919 0.128040 0.777477 Ca\n0.000000 0.102403 0.102403 Ca\n0.271535 0.248975 0.834785 Ca\n0.722182 0.374438 0.105050 Ca\n0.269388 0.874438 0.152256 Ca\n0.350562 0.628040 0.134121 Ca\n0.375884 0.028191 0.895399 Ca\n0.502307 0.477200 0.167242 Ca\n0.845846 0.214405 0.217360 Ca\n0.621563 0.255846 0.222501 Ca\n0.350866 0.249150 0.102662 Ca\n0.625341 0.625544 0.500882 Mn\n0.124662 0.125544 0.500203 Mn\n0.875338 0.375541 0.000882 Mn\n0.374659 0.875541 0.000203 Mn\n0.065142 0.925979 0.368985 As\n0.229811 0.582644 0.405584 As\n0.009765 0.739882 0.500061 As\n0.868732 0.881291 0.500080 As\n0.832550 0.427651 0.353745 As\n0.052234 0.184180 0.359602 As\n0.552659 0.693155 0.369087 As\n0.257908 0.757942 0.266188 As\n0.167450 0.521194 0.595101 As\n0.556994 0.425979 0.360837 As\n0.770189 0.175774 0.352833 As\n0.573522 0.979616 0.646227 As\n0.824578 0.684180 0.631946 As\n0.175422 0.807367 0.859602 As\n0.990235 0.490295 0.730116 As\n0.057055 0.198841 0.631885 As\n0.566957 0.698841 0.641786 As\n0.322122 0.916644 0.645262 As\n0.677878 0.323140 0.594523 As\n0.742092 0.008279 0.500033 As\n0.073906 0.927651 0.095101 As\n0.381211 0.381291 0.512558 As\n0.426478 0.072705 0.406093 As\n0.760179 0.990295 0.000061 As\n0.131268 0.631348 0.012558 As\n0.822941 0.675774 0.905584 As\n0.177059 0.082644 0.852833 As\n0.934858 0.303843 0.860837 As\n0.443006 0.803843 0.868985 As\n0.508246 0.508279 0.766188 As\n0.324068 0.193155 0.640496 As\n0.675932 0.316428 0.869087 As\n0.926094 0.021194 0.853745 As\n0.728618 0.823140 0.145262 As\n0.942945 0.574829 0.141786 As\n0.333388 0.479616 0.906093 As\n0.239821 0.239882 0.230116 As\n0.947766 0.307367 0.131946 As\n0.447341 0.816428 0.140496 As\n0.666612 0.572705 0.146227 As\n0.618789 0.131348 0.000080 As\n0.491754 0.257942 0.000033 As\n0.271382 0.416644 0.094523 As\n0.433043 0.074829 0.131885 As\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"As"
],
"chemical_system": "As-Ca-Mn",
"density": 3.6629720690635224,
"density_atomic": 0.03982399344864283,
"volume": 2611.4909880677533,
"volume_molar": 15.121890695784124,
"formula_full": "Ca56 Mn4 As44",
"formula_reduced": "Ca14MnAs11",
"formula_anonymous": "AB11C14",
"energy": -471.17884606,
"energy_per_atom": -4.5305658275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.17884606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.6402035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.655000Z",
"spacegroup": 45
},
{
"id": "mp-1183051",
"created_at": "2022-09-04T14:46:55.357850Z",
"structure_string": "Ac2 La6\n1.0\n3.819021 -6.614738 0.000000\n3.819021 6.614738 0.000000\n0.000000 0.000000 6.257784\nAc La\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.163489 0.326978 0.250000 La\n0.673022 0.836511 0.250000 La\n0.163489 0.836511 0.250000 La\n0.836511 0.673022 0.750000 La\n0.326978 0.163489 0.750000 La\n0.836511 0.163489 0.750000 La\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"La"
],
"chemical_system": "Ac-La",
"density": 6.761739198395909,
"density_atomic": 0.025303158109156638,
"volume": 316.16606770934976,
"volume_molar": 23.799957041017436,
"formula_full": "Ac2 La6",
"formula_reduced": "AcLa3",
"formula_anonymous": "AB3",
"energy": -37.43266397,
"energy_per_atom": -4.67908299625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.43266397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1515649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.931000Z",
"spacegroup": 194
}
]
}