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{
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"results": [
{
"id": "mp-1173445",
"created_at": "2022-09-04T14:44:29.250541Z",
"structure_string": "Re4 Bi1 O12\n1.0\n4.240842 0.725011 1.606818\n1.288294 5.943893 1.065044\n-0.258923 -0.583399 13.138572\nRe Bi O\n4 1 12\ndirect\n0.048422 0.989673 0.312949 Re\n0.043615 0.034659 0.813241 Re\n0.886106 0.897077 0.173664 Re\n0.895332 0.971679 0.647734 Re\n0.518551 0.577505 0.482195 Bi\n0.161766 0.700778 0.380708 O\n0.299335 0.954858 0.548010 O\n0.409588 0.065540 0.234097 O\n0.492905 0.926306 0.748035 O\n0.679313 0.206496 0.393239 O\n0.076847 0.022132 0.059955 O\n0.144758 0.562155 0.158272 O\n0.795762 0.600966 0.223671 O\n0.897577 0.856534 0.910116 O\n0.652461 0.260846 0.616913 O\n0.026867 0.655987 0.607748 O\n0.838798 0.336810 0.832454 O\n",
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"spacegroup": 1
},
{
"id": "mp-1394893",
"created_at": "2022-09-04T14:44:29.335815Z",
"structure_string": "Ca2 Co4 S8\n1.0\n-3.532577 3.532577 5.200171\n3.532577 -3.532577 5.200171\n3.532577 3.532577 -5.200171\nCa Co S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.625000 0.750000 Co\n0.875000 0.125000 0.750000 Co\n0.696484 0.903527 0.792957 S\n0.096473 0.889430 0.792957 S\n0.096473 0.303516 0.207043 S\n0.053516 0.346473 0.707043 S\n0.639430 0.346473 0.292957 S\n0.653527 0.360570 0.707043 S\n0.110570 0.903527 0.207043 S\n0.653527 0.946484 0.292957 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.661798932997359,
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"volume": 259.57382113190164,
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"formula_full": "Ca2 Co4 S8",
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"energy": -79.0794508,
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"updated_at": "2021-11-28T01:36:42.426000Z",
"spacegroup": 141
},
{
"id": "mp-1094391",
"created_at": "2022-09-04T14:44:29.393907Z",
"structure_string": "Y1 Mg1\n1.0\n0.000000 3.545241 3.545241\n3.545241 0.000000 3.545241\n3.545241 3.545241 0.000000\nY Mg\n1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
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"elements": [
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"density": 2.1094530481445,
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"volume": 89.11838040356086,
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"formula_full": "Y1 Mg1",
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"formula_anonymous": "AB",
"energy": -5.62337031,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.975000Z",
"spacegroup": 216
},
{
"id": "mp-1193013",
"created_at": "2022-09-04T14:44:29.401848Z",
"structure_string": "K4 Zn4 Br12 O8\n1.0\n14.600331 0.000000 0.000000\n0.000000 7.070494 0.000000\n0.000000 2.522572 8.444058\nK Zn Br O\n4 4 12 8\ndirect\n0.813550 0.228690 0.965844 K\n0.313550 0.771310 0.534156 K\n0.186450 0.771310 0.034156 K\n0.686450 0.228690 0.465844 K\n0.946757 0.014767 0.657819 Zn\n0.446757 0.985233 0.842181 Zn\n0.053243 0.985233 0.342181 Zn\n0.553243 0.014767 0.157819 Zn\n0.449854 0.230064 0.597136 Br\n0.949854 0.769936 0.902864 Br\n0.550146 0.769936 0.402864 Br\n0.050146 0.230064 0.097136 Br\n0.393041 0.651301 0.890428 Br\n0.893041 0.348699 0.609572 Br\n0.606959 0.348699 0.109572 Br\n0.106959 0.651301 0.390428 Br\n0.168629 0.171217 0.620153 Br\n0.668629 0.828783 0.879847 Br\n0.831371 0.828783 0.379847 Br\n0.331371 0.171217 0.120153 Br\n0.924544 0.949567 0.448993 O\n0.424544 0.050433 0.051007 O\n0.075456 0.050433 0.551007 O\n0.575456 0.949567 0.948993 O\n0.735405 0.015247 0.763148 O\n0.235405 0.984753 0.736852 O\n0.264595 0.984753 0.236852 O\n0.764595 0.015247 0.263148 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Zn",
"Br",
"O"
],
"chemical_system": "Br-K-O-Zn",
"density": 2.866718883210842,
"density_atomic": 0.0321213924795436,
"volume": 871.6932187118508,
"volume_molar": 18.748068795072257,
"formula_full": "K4 Zn4 Br12 O8",
"formula_reduced": "KZnBr3O2",
"formula_anonymous": "ABC2D3",
"energy": -96.06123093,
"energy_per_atom": -3.4307582474999996,
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"updated_at": "2021-11-28T01:36:42.976000Z",
"spacegroup": 14
},
{
"id": "mp-1227114",
"created_at": "2022-09-04T14:44:29.239047Z",
"structure_string": "Ca14 Tl2 N8\n1.0\n3.610905 0.000000 0.000000\n0.000000 11.775053 0.000000\n0.000000 0.000000 12.122480\nCa Tl N\n14 2 8\ndirect\n0.998988 0.732409 0.435200 Ca\n0.998988 0.267591 0.564800 Ca\n0.001012 0.232409 0.064800 Ca\n0.001012 0.767591 0.935200 Ca\n0.500045 0.727354 0.679138 Ca\n0.500045 0.272646 0.320862 Ca\n0.499955 0.227354 0.820862 Ca\n0.499955 0.772646 0.179138 Ca\n0.499961 0.500000 0.500000 Ca\n0.500039 0.000000 0.000000 Ca\n0.001060 0.472195 0.731121 Ca\n0.001060 0.527805 0.268879 Ca\n0.998940 0.972195 0.768879 Ca\n0.998940 0.027805 0.231121 Ca\n0.454273 0.000000 0.500000 Tl\n0.545727 0.500000 0.000000 Tl\n0.000056 0.626000 0.604865 N\n0.000056 0.374000 0.395135 N\n0.999944 0.126000 0.895135 N\n0.999944 0.874000 0.104865 N\n0.499779 0.644811 0.335926 N\n0.499779 0.355189 0.664074 N\n0.500221 0.144811 0.164074 N\n0.500221 0.855189 0.835926 N\n",
"nsites": 24,
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"elements": [
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"Tl",
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],
"chemical_system": "Ca-N-Tl",
"density": 3.4855450961748264,
"density_atomic": 0.046562986981930087,
"volume": 515.4308508883631,
"volume_molar": 12.933321400401224,
"formula_full": "Ca14 Tl2 N8",
"formula_reduced": "Ca7TlN4",
"formula_anonymous": "AB4C7",
"energy": -120.50207877,
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"updated_at": "2021-11-28T01:36:34.624000Z",
"spacegroup": 18
},
{
"id": "mp-1208414",
"created_at": "2022-09-04T14:44:29.262196Z",
"structure_string": "Tb10 Ni4 Sb2\n1.0\n-3.828195 3.828195 6.673149\n3.828195 -3.828195 6.673149\n3.828195 3.828195 -6.673149\nTb Ni Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.799270 0.299270 0.822636 Tb\n0.200730 0.700730 0.177364 Tb\n0.476634 0.976634 0.177364 Tb\n0.299270 0.476634 0.500000 Tb\n0.023366 0.200730 0.500000 Tb\n0.523366 0.023366 0.822636 Tb\n0.700730 0.523366 0.500000 Tb\n0.976634 0.799270 0.500000 Tb\n0.123809 0.623809 0.747617 Ni\n0.876191 0.376191 0.252383 Ni\n0.623809 0.876191 0.500000 Ni\n0.376191 0.123809 0.500000 Ni\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ni",
"Sb"
],
"chemical_system": "Ni-Sb-Tb",
"density": 8.776585592220224,
"density_atomic": 0.04090167239957207,
"volume": 391.18204858947036,
"volume_molar": 14.72345849619344,
"formula_full": "Tb10 Ni4 Sb2",
"formula_reduced": "Tb5Ni2Sb",
"formula_anonymous": "AB2C5",
"energy": -86.45656569,
"energy_per_atom": -5.403535355625,
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"updated_at": "2021-11-28T01:36:44.470000Z",
"spacegroup": 140
},
{
"id": "mp-1029673",
"created_at": "2022-09-04T14:44:29.305194Z",
"structure_string": "K16 Cr16 N32\n1.0\n5.724646 0.000000 0.000000\n0.000000 11.484915 0.000000\n0.000000 0.000000 15.687762\nK Cr N\n16 16 32\ndirect\n0.248339 0.000048 0.432895 K\n0.748339 0.499952 0.567105 K\n0.751661 0.500048 0.067105 K\n0.251661 0.999952 0.932895 K\n0.751661 0.999952 0.567105 K\n0.251661 0.500048 0.432895 K\n0.248339 0.499952 0.932895 K\n0.748339 0.000048 0.067105 K\n0.353748 0.250922 0.307551 K\n0.853748 0.249078 0.692449 K\n0.646252 0.750922 0.192449 K\n0.146252 0.749078 0.807551 K\n0.646252 0.749078 0.692449 K\n0.146252 0.750922 0.307551 K\n0.353748 0.249078 0.807551 K\n0.853748 0.250922 0.192449 K\n0.747200 0.000772 0.315212 Cr\n0.247200 0.499228 0.684788 Cr\n0.252800 0.500772 0.184788 Cr\n0.752800 0.999228 0.815212 Cr\n0.252800 0.999228 0.684788 Cr\n0.752800 0.500772 0.315212 Cr\n0.747200 0.499228 0.815212 Cr\n0.247200 0.000772 0.184788 Cr\n0.815725 0.250783 0.441855 Cr\n0.315726 0.249217 0.558145 Cr\n0.184275 0.750783 0.058145 Cr\n0.684275 0.749217 0.941855 Cr\n0.184275 0.749217 0.558145 Cr\n0.684275 0.750783 0.441855 Cr\n0.815725 0.249217 0.941855 Cr\n0.315726 0.250783 0.058145 Cr\n0.117173 0.250656 0.471473 N\n0.617173 0.249344 0.528527 N\n0.882827 0.750656 0.028527 N\n0.382827 0.749344 0.971473 N\n0.882827 0.749344 0.528527 N\n0.382827 0.750656 0.471473 N\n0.117173 0.249344 0.971473 N\n0.617173 0.250656 0.028527 N\n0.758665 0.376692 0.381170 N\n0.258665 0.123308 0.618830 N\n0.241335 0.876692 0.118830 N\n0.741335 0.623308 0.881170 N\n0.241335 0.623308 0.618830 N\n0.741335 0.876692 0.381170 N\n0.758665 0.123308 0.881170 N\n0.258665 0.376692 0.118830 N\n0.760254 0.126461 0.379371 N\n0.260254 0.373540 0.620629 N\n0.239746 0.626460 0.120629 N\n0.739746 0.873540 0.879371 N\n0.239746 0.873540 0.620629 N\n0.739746 0.626460 0.379371 N\n0.760254 0.373540 0.879371 N\n0.260254 0.126461 0.120629 N\n0.506768 0.500051 0.248077 N\n0.006768 0.999949 0.751923 N\n0.493232 0.000051 0.251923 N\n0.993232 0.499949 0.748077 N\n0.493232 0.499949 0.751923 N\n0.993232 0.000051 0.248077 N\n0.506768 0.999949 0.748077 N\n0.006768 0.500051 0.251923 N\n",
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"volume": 1031.4244289510257,
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"formula_full": "K16 Cr16 N32",
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"energy": -480.33344953,
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"spacegroup": 61
},
{
"id": "mp-1206080",
"created_at": "2022-09-04T14:44:29.306643Z",
"structure_string": "Zr2 Zn4 Ge2\n1.0\n-2.001446 2.001446 8.572971\n2.001446 -2.001446 8.572971\n2.001446 2.001446 -8.572971\nZr Zn Ge\n2 4 2\ndirect\n0.126104 0.126104 0.000000 Zr\n0.873896 0.873896 0.000000 Zr\n0.394735 0.394735 0.000000 Zn\n0.605265 0.605265 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
"nsites": 8,
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],
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"density": 7.124487054428694,
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"volume": 137.36595195850495,
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"formula_full": "Zr2 Zn4 Ge2",
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"updated_at": "2021-11-28T01:36:44.970000Z",
"spacegroup": 139
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{
"id": "mp-768221",
"created_at": "2022-09-04T14:44:29.337521Z",
"structure_string": "Y2 Bi2 O6\n1.0\n5.379383 -3.013329 0.000000\n5.379383 3.013329 0.000000\n3.691428 0.000000 4.938752\nY Bi O\n2 2 6\ndirect\n0.776544 0.776544 0.776544 Y\n0.276544 0.276544 0.276544 Y\n0.990232 0.990232 0.990232 Bi\n0.490232 0.490232 0.490232 Bi\n0.147863 0.590679 0.916271 O\n0.090679 0.647863 0.416271 O\n0.416271 0.090679 0.647863 O\n0.916271 0.147863 0.590679 O\n0.590679 0.916271 0.147863 O\n0.647863 0.416271 0.090679 O\n",
"nsites": 10,
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"elements": [
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"Bi",
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"density": 7.174372126701876,
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"volume": 160.11286607696232,
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"formula_full": "Y2 Bi2 O6",
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"energy": -78.1337911,
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"spacegroup": 161
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{
"id": "mp-1234009",
"created_at": "2022-09-04T14:44:29.337861Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.851967 0.010318 0.043474\n0.485287 9.986224 1.314554\n-0.092176 -0.370798 11.138890\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.212700 0.869438 0.127557 Mg\n0.002431 0.577762 0.170725 Au\n0.911512 0.012189 0.967465 Au\n0.992108 0.415805 0.808049 Au\n0.077210 0.992143 0.514755 Au\n0.729180 0.832732 0.325647 Se\n0.094204 0.725775 0.881658 Se\n0.800086 0.297922 0.075210 Se\n0.365807 0.155721 0.727560 Se\n0.311154 0.499338 0.673385 Cl\n0.745358 0.475616 0.320966 Cl\n0.300160 0.175353 0.433171 Cl\n0.858463 0.803913 0.594230 Cl\n0.563298 0.899754 0.198953 O\n0.694446 0.348639 0.928671 O\n0.019187 0.749005 0.254503 O\n0.033522 0.164473 0.062572 O\n0.071953 0.406677 0.093879 O\n0.820752 0.837736 0.898728 O\n0.219606 0.695214 0.038881 O\n0.026915 0.234011 0.748471 O\n0.929417 0.967654 0.344257 O\n0.884360 0.594817 0.872636 O\n0.449011 0.084608 0.864774 O\n0.220493 0.008706 0.680442 O\n",
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],
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"volume": 542.0509191850903,
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"formula_full": "Mg1 Au4 Se4 Cl4 O12",
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"updated_at": "2021-11-28T01:36:40.504000Z",
"spacegroup": 1
},
{
"id": "mp-1190383",
"created_at": "2022-09-04T14:44:29.407080Z",
"structure_string": "Ca4 W4 O16\n1.0\n3.884419 -6.753883 0.000000\n3.884419 6.753883 0.000000\n0.000000 0.000000 5.362122\nCa W O\n4 4 16\ndirect\n0.587644 0.912356 0.750000 Ca\n0.912356 0.587644 0.250000 Ca\n0.412356 0.087644 0.250000 Ca\n0.087644 0.412356 0.750000 Ca\n0.409383 0.590617 0.208264 W\n0.590617 0.409383 0.791736 W\n0.090617 0.909383 0.708264 W\n0.909383 0.090617 0.291736 W\n0.397067 0.102933 0.750000 O\n0.102933 0.397067 0.250000 O\n0.602933 0.897067 0.250000 O\n0.897067 0.602933 0.750000 O\n0.198841 0.801159 0.497760 O\n0.801159 0.198841 0.502240 O\n0.301159 0.698841 0.997760 O\n0.698841 0.301159 0.002240 O\n0.149953 0.149953 0.500000 O\n0.649953 0.649953 0.000000 O\n0.850047 0.850047 0.500000 O\n0.350047 0.350047 0.000000 O\n0.092097 0.907903 0.055110 O\n0.907903 0.092097 0.944890 O\n0.407903 0.592097 0.555110 O\n0.592097 0.407903 0.444890 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 6.797167876441571,
"density_atomic": 0.08530312717079695,
"volume": 281.3495916972229,
"volume_molar": 7.059695183205016,
"formula_full": "Ca4 W4 O16",
"formula_reduced": "CaWO4",
"formula_anonymous": "ABC4",
"energy": -199.82093714,
"energy_per_atom": -8.325872380833333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -171.07693714,
"band_gap": 2.6781,
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"updated_at": "2021-11-28T01:36:39.130000Z",
"spacegroup": 64
},
{
"id": "mp-998195",
"created_at": "2022-09-04T14:44:29.408289Z",
"structure_string": "Rb1 In1 Cl3\n1.0\n5.451524 0.000234 -0.014076\n-0.003181 5.452878 -0.029690\n0.000833 0.001726 5.453123\nRb In Cl\n1 1 3\ndirect\n0.001692 0.002864 0.002684 Rb\n0.500596 0.514237 0.503496 In\n0.000093 0.515894 0.505163 Cl\n0.495762 0.014376 0.495917 Cl\n0.501857 0.512630 0.002738 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-In-Rb",
"density": 3.1411940627504986,
"density_atomic": 0.03084466589176954,
"volume": 162.10258258411477,
"volume_molar": 19.524091397621277,
"formula_full": "Rb1 In1 Cl3",
"formula_reduced": "RbInCl3",
"formula_anonymous": "ABC3",
"energy": -17.948112589999997,
"energy_per_atom": -3.5896225179999997,
"energy_above_hull": null,
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"energy_uncorrected": -16.10611259,
"band_gap": 0.0,
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"total_magnetization": 0.000947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.601000Z",
"spacegroup": 8
}
]
}