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{
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"results": [
{
"id": "mp-758474",
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"structure_string": "Li4 V3 O4 F8\n1.0\n5.681021 0.000000 0.000000\n-0.554058 5.738542 0.000000\n-1.154245 -1.031498 6.362512\nLi V O F\n4 3 4 8\ndirect\n0.879851 0.680319 0.463935 Li\n0.689037 0.399243 0.839340 Li\n0.402149 0.860642 0.668273 Li\n0.157521 0.366879 0.610880 Li\n0.600467 0.133853 0.330852 V\n0.313584 0.591614 0.131099 V\n0.004868 0.014998 0.991670 V\n0.866166 0.081674 0.246048 O\n0.543521 0.424700 0.208386 O\n0.334022 0.931219 0.137695 O\n0.113557 0.301593 0.989584 O\n0.932740 0.677811 0.010885 F\n0.819673 0.382777 0.578421 F\n0.613136 0.841163 0.459794 F\n0.386915 0.189129 0.532306 F\n0.682440 0.049520 0.853470 F\n0.179866 0.597024 0.390015 F\n0.404746 0.581998 0.841198 F\n0.075740 0.893844 0.716151 F\n",
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"spacegroup": 1
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{
"id": "mp-1093830",
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"structure_string": "Sr2 Zn1 Sn1\n1.0\n-6.544605 6.613795 9.434321\n6.544605 -6.613795 9.434321\n6.544605 6.613795 -9.434321\nSr Zn Sn\n2 1 1\ndirect\n0.738682 0.000000 0.738682 Sr\n0.261318 0.000000 0.261318 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Sn\n",
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"elements": [
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"density": 0.36531946587831654,
"density_atomic": 0.002448810517223739,
"volume": 1633.446104492753,
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"formula_full": "Sr2 Zn1 Sn1",
"formula_reduced": "Sr2ZnSn",
"formula_anonymous": "ABC2",
"energy": -4.06755324,
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"spacegroup": 71
},
{
"id": "mp-560097",
"created_at": "2022-09-04T14:44:28.884558Z",
"structure_string": "Ca12 Te12 O36\n1.0\n5.749993 0.000000 0.000000\n0.000000 8.673750 0.000000\n0.000000 8.174878 21.438283\nCa Te O\n12 12 36\ndirect\n0.270468 0.019892 0.440638 Ca\n0.729532 0.980108 0.559362 Ca\n0.657012 0.993389 0.816391 Ca\n0.229532 0.019892 0.940638 Ca\n0.173597 0.299937 0.774937 Ca\n0.157012 0.006611 0.683609 Ca\n0.673597 0.700063 0.725063 Ca\n0.826403 0.700063 0.225063 Ca\n0.770468 0.980108 0.059362 Ca\n0.342988 0.006611 0.183609 Ca\n0.842988 0.993389 0.316391 Ca\n0.326403 0.299937 0.274937 Ca\n0.755858 0.692881 0.488083 Te\n0.735765 0.322349 0.874835 Te\n0.255858 0.307119 0.011917 Te\n0.837652 0.255367 0.163798 Te\n0.662348 0.255367 0.663798 Te\n0.235765 0.677651 0.625165 Te\n0.264235 0.677651 0.125165 Te\n0.744142 0.692881 0.988083 Te\n0.162348 0.744633 0.836202 Te\n0.337652 0.744633 0.336202 Te\n0.764235 0.322349 0.374835 Te\n0.244142 0.307119 0.511917 Te\n0.011654 0.190058 0.991440 O\n0.046067 0.238712 0.353698 O\n0.349659 0.530085 0.703011 O\n0.599787 0.212591 0.224638 O\n0.900213 0.212591 0.724638 O\n0.727129 0.753248 0.401218 O\n0.735552 0.078050 0.140884 O\n0.015616 0.164501 0.501408 O\n0.984384 0.835499 0.498592 O\n0.484384 0.164501 0.001408 O\n0.431680 0.150643 0.724656 O\n0.235552 0.921950 0.359116 O\n0.764448 0.078050 0.640884 O\n0.099787 0.787409 0.275362 O\n0.849659 0.469915 0.796989 O\n0.772871 0.753248 0.901218 O\n0.227129 0.246752 0.098782 O\n0.083484 0.854695 0.130414 O\n0.568320 0.849357 0.275344 O\n0.150341 0.530085 0.203011 O\n0.988346 0.809942 0.008560 O\n0.650341 0.469915 0.296989 O\n0.931680 0.849357 0.775344 O\n0.916516 0.145305 0.869586 O\n0.583484 0.145305 0.369586 O\n0.416516 0.854695 0.630414 O\n0.400213 0.787409 0.775362 O\n0.453933 0.238712 0.853698 O\n0.546067 0.761288 0.146302 O\n0.272871 0.246752 0.598782 O\n0.068320 0.150643 0.224656 O\n0.511654 0.809942 0.508560 O\n0.264448 0.921950 0.859116 O\n0.515616 0.835499 0.998592 O\n0.953933 0.761288 0.646302 O\n0.488346 0.190058 0.491440 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Ca-O-Te",
"density": 4.019465917819278,
"density_atomic": 0.05611604234842622,
"volume": 1069.212964582537,
"volume_molar": 10.731584958554889,
"formula_full": "Ca12 Te12 O36",
"formula_reduced": "CaTeO3",
"formula_anonymous": "ABC3",
"energy": -383.78399956,
"energy_per_atom": -6.396399992666667,
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"updated_at": "2021-11-28T01:36:35.610000Z",
"spacegroup": 14
},
{
"id": "mp-1046323",
"created_at": "2022-09-04T14:44:28.887788Z",
"structure_string": "Ba2 Tl2 Sn3 O10\n1.0\n3.904395 0.000000 0.000000\n0.009740 3.929876 0.000000\n0.402518 0.752108 19.625020\nBa Tl Sn O\n2 2 3 10\ndirect\n0.175864 0.186250 0.706332 Ba\n0.734266 0.784706 0.294440 Ba\n0.717478 0.667744 0.559399 Tl\n0.233526 0.195266 0.440662 Tl\n0.239482 0.318469 0.163057 Sn\n0.654558 0.673352 0.837611 Sn\n0.704630 0.237423 0.002962 Sn\n0.737039 0.310674 0.196766 O\n0.238687 0.269661 0.336634 O\n0.239024 0.811919 0.197690 O\n0.735439 0.824952 0.454513 O\n0.642339 0.681251 0.939983 O\n0.658257 0.178064 0.804406 O\n0.691149 0.685981 0.663849 O\n0.158051 0.675042 0.802272 O\n0.222957 0.303665 0.546012 O\n0.235959 0.346048 0.060355 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-O-Sn-Tl",
"density": 6.614892553695784,
"density_atomic": 0.056455494813179165,
"volume": 301.1221503992816,
"volume_molar": 10.667058680343318,
"formula_full": "Ba2 Tl2 Sn3 O10",
"formula_reduced": "Ba2Tl2Sn3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -102.57000382,
"energy_per_atom": -6.033529636470588,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:39.020000Z",
"spacegroup": 1
},
{
"id": "mp-1096304",
"created_at": "2022-09-04T14:44:29.537375Z",
"structure_string": "Cs1 Na2 Sb1\n1.0\n-7.034609 7.328591 10.296636\n7.034609 -7.328591 10.296636\n7.034609 7.328591 -10.296636\nCs Na Sb\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Cs\n0.000000 0.212213 0.212213 Na\n0.000000 0.787787 0.787787 Na\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.23511875290218875,
"density_atomic": 0.0018838407699599893,
"volume": 2123.32170732506,
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"formula_full": "Cs1 Na2 Sb1",
"formula_reduced": "CsNa2Sb",
"formula_anonymous": "ABC2",
"energy": -5.07048467,
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"updated_at": "2021-11-28T01:36:41.324000Z",
"spacegroup": 71
},
{
"id": "mp-780162",
"created_at": "2022-09-04T14:44:27.959891Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n1.822726 -1.063600 -7.666153\n-3.492219 -7.109869 2.568823\n-5.287857 3.061230 -5.077999\nLi Ti Co O\n8 6 6 24\ndirect\n0.917101 0.583483 0.416550 Li\n0.416351 0.083293 0.916723 Li\n0.169713 0.835451 0.164994 Li\n0.663716 0.331135 0.668267 Li\n0.727905 0.720529 0.270478 Li\n0.236806 0.233371 0.757627 Li\n0.597351 0.934065 0.075278 Li\n0.104819 0.445566 0.563267 Li\n0.162587 0.321477 0.161608 Ti\n0.670584 0.845492 0.671682 Ti\n0.338260 0.187078 0.348684 Ti\n0.827786 0.673177 0.842806 Ti\n0.494755 0.979616 0.484422 Ti\n0.005444 0.493574 0.990243 Ti\n0.916687 0.083217 0.416522 Co\n0.582480 0.415834 0.079171 Co\n0.250861 0.750750 0.754106 Co\n0.416705 0.583391 0.916792 Co\n0.081278 0.915769 0.582250 Co\n0.751879 0.251099 0.251450 Co\n0.269599 0.980234 0.720831 O\n0.769089 0.477995 0.220761 O\n0.064287 0.688653 0.612609 O\n0.563766 0.186456 0.112572 O\n0.498072 0.231527 0.490571 O\n0.002877 0.730232 0.987846 O\n0.335140 0.935015 0.342793 O\n0.830651 0.436294 0.845422 O\n0.899400 0.834209 0.440173 O\n0.401825 0.335371 0.937430 O\n0.431571 0.831263 0.895851 O\n0.933901 0.332332 0.393203 O\n0.175735 0.100081 0.185656 O\n0.674573 0.601009 0.690589 O\n0.158756 0.565473 0.142871 O\n0.657661 0.066588 0.647691 O\n0.324552 0.399750 0.317990 O\n0.823595 0.900961 0.821839 O\n0.009745 0.265703 0.011521 O\n0.508745 0.766932 0.515410 O\n0.605942 0.650358 0.071063 O\n0.105709 0.146445 0.564239 O\n0.727559 0.020265 0.269172 O\n0.227516 0.516158 0.762305 O\n",
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"formula_full": "Li8 Ti6 Co6 O24",
"formula_reduced": "Li4Ti3(CoO4)3",
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"spacegroup": 2
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{
"id": "mp-981512",
"created_at": "2022-09-04T14:44:27.967315Z",
"structure_string": "Yb1 Lu1 Pt2\n1.0\n0.000000 3.421123 3.421123\n3.421123 0.000000 3.421123\n3.421123 3.421123 0.000000\nYb Lu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"volume": 80.08221222439958,
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"formula_full": "Yb1 Lu1 Pt2",
"formula_reduced": "YbLuPt2",
"formula_anonymous": "ABC2",
"energy": -23.03130702,
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"updated_at": "2021-11-28T01:36:38.211000Z",
"spacegroup": 225
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{
"id": "mp-5843",
"created_at": "2022-09-04T14:44:27.971572Z",
"structure_string": "Ce2 P6 O18\n1.0\n4.353477 -5.678736 0.000000\n4.353477 5.678736 0.000000\n0.000000 0.000000 7.445202\nCe P O\n2 6 18\ndirect\n0.371196 0.371196 0.000000 Ce\n0.628804 0.628804 0.500000 Ce\n0.831820 0.183203 0.047175 P\n0.168180 0.816797 0.547175 P\n0.183203 0.831820 0.952825 P\n0.816797 0.168180 0.452825 P\n0.751326 0.751326 0.000000 P\n0.248674 0.248674 0.500000 P\n0.751701 0.969725 0.959839 O\n0.248299 0.030275 0.459839 O\n0.969725 0.751701 0.040161 O\n0.030275 0.248299 0.540161 O\n0.673039 0.636900 0.832636 O\n0.326961 0.363100 0.332636 O\n0.636900 0.673039 0.167364 O\n0.363100 0.326961 0.667364 O\n0.719506 0.328721 0.462724 O\n0.280494 0.671279 0.962724 O\n0.328721 0.719506 0.537276 O\n0.671279 0.280494 0.037276 O\n0.721294 0.976769 0.535517 O\n0.278706 0.023231 0.035517 O\n0.976769 0.721294 0.464483 O\n0.023231 0.278706 0.964483 O\n0.872770 0.127230 0.250000 O\n0.127230 0.872770 0.750000 O\n",
"nsites": 26,
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"volume": 368.12423914153436,
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"formula_full": "Ce2 P6 O18",
"formula_reduced": "Ce(PO3)3",
"formula_anonymous": "AB3C9",
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"updated_at": "2021-11-28T01:36:39.809000Z",
"spacegroup": 20
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{
"id": "mp-3442",
"created_at": "2022-09-04T14:44:27.986686Z",
"structure_string": "Ca2 Ti2 O6\n1.0\n-2.708581 2.708581 3.920155\n2.708581 -2.708581 3.920155\n2.708581 2.708581 -3.920155\nCa Ti O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.808867 0.308867 0.117734 O\n0.308867 0.191133 0.500000 O\n0.691133 0.808867 0.500000 O\n0.191133 0.691133 0.882266 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
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"formula_full": "Ca2 Ti2 O6",
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"updated_at": "2021-11-28T01:36:36.647000Z",
"spacegroup": 140
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{
"id": "mp-1105286",
"created_at": "2022-09-04T14:44:27.989925Z",
"structure_string": "Eu9 Pd6\n1.0\n6.407243 -4.646700 0.000000\n6.407243 4.646700 0.000000\n3.037335 0.000000 7.308842\nEu Pd\n9 6\ndirect\n0.500000 0.500000 0.500000 Eu\n0.705051 0.705051 0.705051 Eu\n0.294949 0.294949 0.294949 Eu\n0.889424 0.168417 0.661446 Eu\n0.661446 0.889424 0.168417 Eu\n0.168417 0.661446 0.889424 Eu\n0.110576 0.831583 0.338554 Eu\n0.338554 0.110576 0.831583 Eu\n0.831583 0.338554 0.110576 Eu\n0.909596 0.540555 0.349944 Pd\n0.349944 0.909596 0.540555 Pd\n0.540555 0.349944 0.909596 Pd\n0.090404 0.459445 0.650056 Pd\n0.650056 0.090404 0.459445 Pd\n0.459445 0.650056 0.090404 Pd\n",
"nsites": 15,
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"formula_full": "Eu9 Pd6",
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"updated_at": "2021-11-28T01:36:37.066000Z",
"spacegroup": 148
},
{
"id": "mp-29742",
"created_at": "2022-09-04T14:44:27.993339Z",
"structure_string": "Nd1 Si2 Rh3\n1.0\n2.798878 -4.847799 0.000000\n2.798878 4.847799 0.000000\n0.000000 0.000000 3.687128\nNd Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Rh"
],
"chemical_system": "Nd-Rh-Si",
"density": 8.449491544504102,
"density_atomic": 0.05996591529151378,
"volume": 100.05684013713544,
"volume_molar": 10.04260625511079,
"formula_full": "Nd1 Si2 Rh3",
"formula_reduced": "NdSi2Rh3",
"formula_anonymous": "AB2C3",
"energy": -43.76208929,
"energy_per_atom": -7.293681548333333,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:33.348000Z",
"spacegroup": 191
},
{
"id": "mp-1203960",
"created_at": "2022-09-04T14:44:27.996724Z",
"structure_string": "U4 H24 Br8 O20\n1.0\n6.708283 0.000000 0.000000\n0.000000 9.936669 0.000000\n0.000000 0.311678 12.884425\nU H Br O\n4 24 8 20\ndirect\n0.084550 0.750789 0.920417 U\n0.584550 0.249211 0.579583 U\n0.915450 0.249211 0.079583 U\n0.415450 0.750789 0.420417 U\n0.747932 0.956824 0.968469 H\n0.247932 0.043176 0.531531 H\n0.252068 0.043176 0.031531 H\n0.752068 0.956824 0.468469 H\n0.711917 0.915787 0.853064 H\n0.211917 0.084213 0.646936 H\n0.288083 0.084213 0.146936 H\n0.788083 0.915787 0.353064 H\n0.222923 0.546964 0.083829 H\n0.722923 0.453036 0.416171 H\n0.777077 0.453036 0.916171 H\n0.277077 0.546964 0.583829 H\n0.351606 0.680608 0.107956 H\n0.851606 0.319392 0.392044 H\n0.648394 0.319392 0.892044 H\n0.148394 0.680608 0.607956 H\n0.993888 0.743206 0.158428 H\n0.493888 0.256794 0.341572 H\n0.006112 0.256794 0.841572 H\n0.506112 0.743206 0.658428 H\n0.788855 0.796673 0.114872 H\n0.288855 0.203327 0.385128 H\n0.211145 0.203327 0.885128 H\n0.711145 0.796673 0.614872 H\n0.405203 0.636625 0.810195 Br\n0.905203 0.363375 0.689805 Br\n0.594797 0.363375 0.189805 Br\n0.094797 0.636625 0.310195 Br\n0.004130 0.849089 0.707077 Br\n0.504130 0.150911 0.792923 Br\n0.995870 0.150911 0.292923 Br\n0.495870 0.849089 0.207077 Br\n0.764208 0.882186 0.919743 O\n0.264208 0.117814 0.580257 O\n0.235792 0.117814 0.080257 O\n0.735792 0.882186 0.419743 O\n0.938341 0.600344 0.903273 O\n0.438341 0.399656 0.596727 O\n0.061659 0.399656 0.096727 O\n0.561659 0.600344 0.403273 O\n0.228309 0.900934 0.946683 O\n0.728309 0.099066 0.553317 O\n0.771691 0.099066 0.053317 O\n0.271691 0.900934 0.446683 O\n0.269097 0.635221 0.055502 O\n0.769097 0.364779 0.444498 O\n0.730903 0.364779 0.944498 O\n0.230903 0.635221 0.555502 O\n0.929158 0.781616 0.095229 O\n0.429158 0.218384 0.404771 O\n0.070842 0.218384 0.904771 O\n0.570842 0.781616 0.595229 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"U",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-U",
"density": 3.742233748620169,
"density_atomic": 0.06520348163372137,
"volume": 858.8498435494341,
"volume_molar": 9.235919017069055,
"formula_full": "U4 H24 Br8 O20",
"formula_reduced": "UH6Br2O5",
"formula_anonymous": "AB2C5D6",
"energy": -338.21645056,
"energy_per_atom": -6.0395794742857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.20445056,
"band_gap": 1.552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.212000Z",
"spacegroup": 14
}
]
}