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{
"id": "mp-754356",
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"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n0.074433 6.630160 -0.009295\n0.060950 -0.012982 10.567898\n9.042513 0.107304 -5.204656\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.226340 0.432578 0.089582 Na\n0.226445 0.932319 0.089659 Na\n0.494617 0.254036 0.262376 Na\n0.494955 0.754043 0.262422 Na\n0.501498 0.744013 0.739442 Na\n0.501556 0.244168 0.739439 Na\n0.990113 0.742377 0.735448 Na\n0.990040 0.242307 0.735469 Na\n0.762109 0.580807 0.928712 Na\n0.762053 0.080786 0.928622 Na\n0.763037 0.064821 0.349538 Mn\n0.249080 0.434946 0.645983 Mn\n0.762825 0.564173 0.349421 Mn\n0.249264 0.934780 0.645851 Mn\n0.256854 0.560910 0.421121 P\n0.256997 0.060907 0.421171 P\n0.747230 0.438984 0.580748 P\n0.747430 0.938880 0.580495 P\n0.742727 0.390473 0.057351 C\n0.742724 0.890535 0.057281 C\n0.252431 0.606605 0.935854 C\n0.252577 0.106403 0.935727 C\n0.274659 0.170620 0.073998 O\n0.274653 0.671095 0.074126 O\n0.756937 0.532886 0.129653 O\n0.756961 0.032983 0.129613 O\n0.732593 0.322324 0.130723 O\n0.732593 0.822355 0.130612 O\n0.070391 0.542074 0.326853 O\n0.070612 0.042033 0.326851 O\n0.442244 0.551252 0.322250 O\n0.442389 0.051316 0.322374 O\n0.273503 0.433342 0.455754 O\n0.273619 0.933285 0.455774 O\n0.740499 0.295661 0.435849 O\n0.740727 0.795393 0.435865 O\n0.250775 0.705588 0.570019 O\n0.250749 0.205549 0.570107 O\n0.749126 0.572299 0.553208 O\n0.749141 0.072203 0.552940 O\n0.562355 0.458473 0.685945 O\n0.562577 0.958516 0.685830 O\n0.934135 0.451489 0.676038 O\n0.934454 0.951712 0.675873 O\n0.239411 0.674852 0.860639 O\n0.239644 0.174888 0.860741 O\n0.240263 0.462189 0.860364 O\n0.240467 0.961988 0.859990 O\n0.743704 0.823108 0.913993 O\n0.743720 0.322954 0.914024 O\n",
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"updated_at": "2021-11-28T01:36:39.478000Z",
"spacegroup": 1
},
{
"id": "mp-1075505",
"created_at": "2022-09-04T14:44:20.606414Z",
"structure_string": "Mg10 Si12\n1.0\n5.217226 0.000000 0.000000\n0.563757 5.860265 0.000000\n1.122996 1.237472 13.565056\nMg Si\n10 12\ndirect\n0.922282 0.313177 0.977236 Mg\n0.940224 0.310188 0.393452 Mg\n0.634331 0.702859 0.279255 Mg\n0.184584 0.200955 0.729811 Mg\n0.698394 0.504567 0.772011 Mg\n0.944807 0.805286 0.075365 Mg\n0.449691 0.231639 0.521434 Mg\n0.380568 0.712838 0.609209 Mg\n0.414934 0.937404 0.918419 Mg\n0.404136 0.115908 0.123817 Mg\n0.465841 0.641561 0.086882 Si\n0.419870 0.410040 0.954014 Si\n0.963172 0.035725 0.571456 Si\n0.816184 0.799226 0.454298 Si\n0.878499 0.170149 0.198805 Si\n0.923152 0.913290 0.867676 Si\n0.916091 0.471400 0.577174 Si\n0.180941 0.513499 0.227825 Si\n0.468876 0.216943 0.319885 Si\n0.181837 0.588323 0.818324 Si\n0.678998 0.006392 0.718839 Si\n0.128958 0.895003 0.308444 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.3224988027520244,
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"volume": 414.74245689844065,
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"formula_full": "Mg10 Si12",
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"spacegroup": 1
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{
"id": "mp-1215271",
"created_at": "2022-09-04T14:44:20.637689Z",
"structure_string": "Zr2 Fe2 Co2\n1.0\n-2.431700 2.521489 3.480279\n2.431700 -2.521489 3.480279\n2.431700 2.521489 -3.480279\nZr Fe Co\n2 2 2\ndirect\n0.128785 0.878785 0.250000 Zr\n0.871215 0.121215 0.750000 Zr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 6,
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"elements": [
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"formula_full": "Zr2 Fe2 Co2",
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"formula_anonymous": "ABC",
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{
"id": "mp-1185310",
"created_at": "2022-09-04T14:44:20.652833Z",
"structure_string": "Li1 Er1 O3\n1.0\n3.655435 0.000000 0.000000\n0.000000 3.655435 0.000000\n0.000000 0.000000 3.655435\nLi Er O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "Li1 Er1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
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{
"id": "mp-1063314",
"created_at": "2022-09-04T14:44:20.656805Z",
"structure_string": "Ca2 Rh1\n1.0\n0.000000 3.481041 3.481041\n3.481041 0.000000 3.481041\n3.481041 3.481041 0.000000\nCa Rh\n2 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Rh\n",
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"spacegroup": 225
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{
"id": "mp-1246192",
"created_at": "2022-09-04T14:44:20.658018Z",
"structure_string": "Zn1 Cd2 N2\n1.0\n0.000000 -3.435202 0.000000\n-3.435478 0.000000 0.000000\n1.717739 1.717600 -6.458819\nZn Cd N\n1 2 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.834901 0.834901 0.169802 Cd\n0.165099 0.165099 0.830198 Cd\n0.355891 0.355891 0.211782 N\n0.644109 0.644109 0.788218 N\n",
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{
"id": "mp-1216479",
"created_at": "2022-09-04T14:44:20.659468Z",
"structure_string": "V4 H12 O16\n1.0\n-3.709417 3.709417 5.273052\n3.709417 -3.709417 5.273052\n3.709417 3.709417 -5.273052\nV H O\n4 12 16\ndirect\n0.243698 0.493961 0.250263 V\n0.243698 0.993436 0.749737 V\n0.743436 0.493698 0.249737 V\n0.243961 0.493698 0.750263 V\n0.417948 0.339685 0.509767 H\n0.829918 0.908180 0.490233 H\n0.834096 0.334096 0.500000 H\n0.403610 0.903610 0.500000 H\n0.417948 0.908180 0.078262 H\n0.829918 0.339685 0.921738 H\n0.089685 0.667948 0.009767 H\n0.658180 0.079918 0.990233 H\n0.653610 0.653610 0.000000 H\n0.084096 0.084096 0.000000 H\n0.089685 0.079918 0.421738 H\n0.658180 0.667948 0.578262 H\n0.313585 0.426794 0.501118 O\n0.925675 0.812467 0.498882 O\n0.926893 0.426893 0.500000 O\n0.310646 0.810646 0.500000 O\n0.313585 0.812467 0.886792 O\n0.925675 0.426794 0.113208 O\n0.176794 0.563585 0.001118 O\n0.562467 0.175675 0.998882 O\n0.560646 0.560646 0.000000 O\n0.176893 0.176893 0.000000 O\n0.176794 0.175675 0.613208 O\n0.562467 0.563585 0.386792 O\n0.625453 0.216586 0.591133 O\n0.625453 0.034319 0.408867 O\n0.784319 0.875453 0.908867 O\n0.966586 0.875453 0.091133 O\n",
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{
"id": "mp-1183159",
"created_at": "2022-09-04T14:44:20.660644Z",
"structure_string": "Al1 Au1 O3\n1.0\n3.761330 0.000000 0.000000\n0.000000 3.761330 0.000000\n0.000000 0.000000 3.761330\nAl Au O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-541049",
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"structure_string": "Sr7 Nb6 O21\n1.0\n16.486680 -2.874955 0.000000\n16.486680 2.874955 0.000000\n15.985344 0.000000 4.954267\nSr Nb O\n7 6 21\ndirect\n0.847328 0.847328 0.847328 Sr\n0.767683 0.767683 0.767683 Sr\n0.232317 0.232317 0.232317 Sr\n0.152672 0.152672 0.152672 Sr\n0.384455 0.384455 0.384455 Sr\n0.615545 0.615545 0.615545 Sr\n0.000000 0.000000 0.000000 Sr\n0.927293 0.927293 0.927293 Nb\n0.457064 0.457064 0.457064 Nb\n0.309543 0.309543 0.309543 Nb\n0.072707 0.072707 0.072707 Nb\n0.690457 0.690457 0.690457 Nb\n0.542936 0.542936 0.542936 Nb\n0.754819 0.306259 0.219925 O\n0.704307 0.140470 0.577080 O\n0.577080 0.704307 0.140470 O\n0.624959 0.141987 0.091786 O\n0.140470 0.577080 0.704307 O\n0.245181 0.693741 0.780075 O\n0.780075 0.245181 0.693741 O\n0.306259 0.219925 0.754819 O\n0.908214 0.375041 0.858013 O\n0.295693 0.859530 0.422920 O\n0.500000 0.500000 0.000000 O\n0.141987 0.091786 0.624959 O\n0.422920 0.295693 0.859530 O\n0.375041 0.858013 0.908214 O\n0.219926 0.754819 0.306259 O\n0.859530 0.422920 0.295693 O\n0.091786 0.624959 0.141987 O\n0.858013 0.908214 0.375041 O\n0.693741 0.780075 0.245181 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Na4 U2 F12\n1.0\n3.079903 -5.334549 0.000000\n3.079903 5.334549 0.000000\n0.000000 0.000000 7.255837\nNa U F\n4 2 12\ndirect\n0.000000 0.000000 0.031573 Na\n0.666667 0.333333 0.626776 Na\n0.000000 0.000000 0.513517 Na\n0.333333 0.666667 0.379117 Na\n0.333333 0.666667 0.858571 U\n0.666667 0.333333 0.142083 U\n0.903886 0.620894 0.351788 F\n0.610351 0.700533 0.644825 F\n0.314421 0.916530 0.108775 F\n0.918424 0.614544 0.894933 F\n0.696120 0.081576 0.894933 F\n0.602110 0.685579 0.108775 F\n0.717008 0.096114 0.351788 F\n0.083470 0.397890 0.108775 F\n0.385456 0.303880 0.894933 F\n0.379106 0.282992 0.351788 F\n0.299467 0.909818 0.644825 F\n0.090182 0.389649 0.644825 F\n",
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{
"id": "mp-1028330",
"created_at": "2022-09-04T14:44:21.471018Z",
"structure_string": "Mg14 Ti1 V1\n1.0\n6.309827 0.000000 0.000000\n-3.154914 5.464470 0.000000\n0.000000 0.000000 10.138213\nMg Ti V\n14 1 1\ndirect\n0.168950 0.834475 0.125000 Mg\n0.170345 0.835172 0.625000 Mg\n0.665525 0.331050 0.125000 Mg\n0.664828 0.329655 0.625000 Mg\n0.665525 0.834475 0.125000 Mg\n0.664828 0.835172 0.625000 Mg\n0.328440 0.171560 0.374427 Mg\n0.328440 0.171560 0.875573 Mg\n0.328440 0.656881 0.374427 Mg\n0.328440 0.656881 0.875573 Mg\n0.843119 0.171560 0.374427 Mg\n0.843119 0.171560 0.875573 Mg\n0.833333 0.666667 0.376283 Mg\n0.833333 0.666667 0.873717 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ti",
"V"
],
"chemical_system": "Mg-Ti-V",
"density": 2.0857601220426036,
"density_atomic": 0.04577128163050957,
"volume": 349.56416840499713,
"volume_molar": 13.157028917420234,
"formula_full": "Mg14 Ti1 V1",
"formula_reduced": "Mg14TiV",
"formula_anonymous": "ABC14",
"energy": -37.28898697,
"energy_per_atom": -2.330561685625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.28898697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8833273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.523000Z",
"spacegroup": 187
},
{
"id": "mp-1191645",
"created_at": "2022-09-04T14:44:21.486374Z",
"structure_string": "Ho6 Al2 Ni16\n1.0\n2.519364 -4.363667 0.000000\n2.519364 4.363667 0.000000\n0.000000 0.000000 15.917225\nHo Al Ni\n6 2 16\ndirect\n0.333333 0.666667 0.954929 Ho\n0.666667 0.333333 0.045071 Ho\n0.666667 0.333333 0.454929 Ho\n0.333333 0.666667 0.545071 Ho\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.169553 0.830447 0.375070 Ni\n0.169553 0.339107 0.375070 Ni\n0.660893 0.830447 0.375070 Ni\n0.830447 0.169553 0.624930 Ni\n0.830447 0.660893 0.624930 Ni\n0.339107 0.169553 0.624930 Ni\n0.830447 0.169553 0.875070 Ni\n0.830447 0.660893 0.875070 Ni\n0.339107 0.169553 0.875070 Ni\n0.169553 0.830447 0.124930 Ni\n0.169553 0.339107 0.124930 Ni\n0.660893 0.830447 0.124930 Ni\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Ni"
],
"chemical_system": "Al-Ho-Ni",
"density": 9.407039284543625,
"density_atomic": 0.0685758769518497,
"volume": 349.9772961977797,
"volume_molar": 8.781718918780175,
"formula_full": "Ho6 Al2 Ni16",
"formula_reduced": "Ho3AlNi8",
"formula_anonymous": "AB3C8",
"energy": -138.59374502,
"energy_per_atom": -5.774739375833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.59374502,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0105323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.402000Z",
"spacegroup": 194
}
]
}