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{
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"results": [
{
"id": "mp-570771",
"created_at": "2022-09-04T14:41:23.891713Z",
"structure_string": "Ba1 Li2 Mg2 Si2\n1.0\n8.820949 -2.290351 0.000000\n8.820949 2.290351 0.000000\n8.226262 0.000000 3.922177\nBa Li Mg Si\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.429556 0.429556 0.429556 Li\n0.570444 0.570444 0.570444 Li\n0.135678 0.135678 0.135678 Mg\n0.864322 0.864322 0.864322 Mg\n0.242101 0.242101 0.242101 Si\n0.757899 0.757899 0.757899 Si\n",
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{
"id": "mp-1095468",
"created_at": "2022-09-04T14:41:23.896388Z",
"structure_string": "Dy3 Sc2 S7\n1.0\n1.869048 6.208661 0.000000\n-1.869048 6.208661 0.000000\n0.000000 2.946291 10.979416\nDy Sc S\n3 2 7\ndirect\n0.000000 0.000000 0.000000 Dy\n0.303715 0.303715 0.798402 Dy\n0.696285 0.696285 0.201598 Dy\n0.111050 0.111050 0.570472 Sc\n0.888950 0.888950 0.429528 Sc\n0.500000 0.500000 0.500000 S\n0.662373 0.662373 0.946817 S\n0.337627 0.337627 0.053183 S\n0.967146 0.967146 0.776224 S\n0.032854 0.032854 0.223776 S\n0.263711 0.263711 0.361514 S\n0.736289 0.736289 0.638486 S\n",
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"volume": 254.81655412165082,
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"formula_full": "Dy3 Sc2 S7",
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"formula_anonymous": "A2B3C7",
"energy": -83.12001910000001,
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"spacegroup": 12
},
{
"id": "mp-1217671",
"created_at": "2022-09-04T14:41:27.651551Z",
"structure_string": "Tb6 Ga19 Pt3\n1.0\n4.241541 0.000000 0.000000\n-2.120771 -6.162551 5.086908\n2.120771 -6.131939 -15.227510\nTb Ga Pt\n6 19 3\ndirect\n0.250588 0.749355 0.248180 Tb\n0.751233 0.251501 0.749036 Tb\n0.407962 0.229131 0.413206 Tb\n0.912839 0.735195 0.909517 Tb\n0.086477 0.263228 0.090273 Tb\n0.589999 0.769525 0.589526 Tb\n0.173877 0.803435 0.455681 Ga\n0.682173 0.316912 0.952566 Ga\n0.315772 0.672077 0.040533 Ga\n0.823809 0.195091 0.547473 Ga\n0.456123 0.097024 0.184778 Ga\n0.956957 0.589886 0.675972 Ga\n0.042884 0.412664 0.326895 Ga\n0.548230 0.914557 0.818098 Ga\n0.724760 0.555217 0.105697 Ga\n0.230452 0.064607 0.603703 Ga\n0.767250 0.933543 0.399044 Ga\n0.271673 0.432804 0.889457 Ga\n0.604678 0.441153 0.231797 Ga\n0.107407 0.943819 0.729005 Ga\n0.891873 0.058170 0.274424 Ga\n0.397833 0.565445 0.769778 Ga\n0.507972 0.008471 0.992527 Ga\n0.998691 0.498561 0.501180 Ga\n0.889436 0.887675 0.108803 Ga\n0.390903 0.392453 0.610648 Pt\n0.608637 0.607195 0.389922 Pt\n0.109512 0.111306 0.892282 Pt\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Tb",
"density": 8.966118765516208,
"density_atomic": 0.0527970916943821,
"volume": 530.3322418226941,
"volume_molar": 11.406197892223652,
"formula_full": "Tb6 Ga19 Pt3",
"formula_reduced": "Tb6Ga19Pt3",
"formula_anonymous": "A3B6C19",
"energy": -121.14225091,
"energy_per_atom": -4.326508961071428,
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"updated_at": "2021-11-28T01:35:20.138000Z",
"spacegroup": 8
},
{
"id": "mp-696275",
"created_at": "2022-09-04T14:41:24.042820Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n0.000000 5.165202 5.165202\n5.165202 0.000000 5.165202\n5.165202 5.165202 0.000000\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.807725 0.807725 0.576825 H\n0.807725 0.576825 0.807725 H\n0.576825 0.807725 0.807725 H\n0.807725 0.807725 0.807725 H\n0.192275 0.192275 0.423175 H\n0.192275 0.423175 0.192275 H\n0.423175 0.192275 0.192275 H\n0.192275 0.192275 0.192275 H\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.761100 0.761100 0.238900 Cl\n0.238900 0.761100 0.238900 Cl\n0.761100 0.238900 0.238900 Cl\n0.238900 0.238900 0.761100 Cl\n0.761100 0.238900 0.761100 Cl\n0.238900 0.761100 0.761100 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Sn",
"density": 2.2142177497451603,
"density_atomic": 0.06168179365780622,
"volume": 275.60806831123244,
"volume_molar": 9.763238717423162,
"formula_full": "Sn1 H8 N2 Cl6",
"formula_reduced": "SnH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -75.56419578,
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"updated_at": "2021-11-28T01:35:13.355000Z",
"spacegroup": 225
},
{
"id": "mp-1224171",
"created_at": "2022-09-04T14:41:23.904759Z",
"structure_string": "Hg11 I2 Br1 Cl1 O4\n1.0\n6.662275 0.000000 0.000000\n-0.310383 7.211681 0.000000\n-0.605235 -1.876799 10.612300\nHg I Br Cl O\n11 2 1 1 4\ndirect\n0.052915 0.131081 0.654226 Hg\n0.947674 0.870239 0.344416 Hg\n0.848721 0.373787 0.800974 Hg\n0.156174 0.632526 0.198191 Hg\n0.671872 0.460722 0.120439 Hg\n0.327166 0.541708 0.880312 Hg\n0.499223 0.999209 0.498728 Hg\n0.865536 0.854713 0.985492 Hg\n0.131468 0.147216 0.017832 Hg\n0.723119 0.296451 0.318140 Hg\n0.274731 0.700947 0.680095 Hg\n0.762345 0.657558 0.593467 I\n0.238051 0.342016 0.406885 I\n0.491473 0.112652 0.841629 Br\n0.510871 0.878287 0.159841 Cl\n0.713423 0.574839 0.943660 O\n0.286533 0.427581 0.057460 O\n0.221189 0.902933 0.549260 O\n0.777514 0.095537 0.448953 O\n",
"nsites": 19,
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"elements": [
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"I",
"Br",
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],
"chemical_system": "Br-Cl-Hg-I-O",
"density": 8.596614346839633,
"density_atomic": 0.037263618005183075,
"volume": 509.88070984833655,
"volume_molar": 16.160912660607373,
"formula_full": "Hg11 I2 Br1 Cl1 O4",
"formula_reduced": "Hg11I2BrClO4",
"formula_anonymous": "ABC2D4E11",
"energy": -39.82847774,
"energy_per_atom": -2.0962356705263154,
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"updated_at": "2021-11-28T01:35:14.558000Z",
"spacegroup": 1
},
{
"id": "mp-30546",
"created_at": "2022-09-04T14:41:29.619772Z",
"structure_string": "K1 Ir4 O8\n1.0\n1.604349 7.118034 0.000000\n-1.604349 7.118034 0.000000\n0.000000 6.700683 7.322022\nK Ir O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 K\n0.838379 0.838379 0.813629 Ir\n0.161621 0.161621 0.186371 Ir\n0.644980 0.644980 0.522760 Ir\n0.355020 0.355020 0.477240 Ir\n0.787184 0.787184 0.062330 O\n0.145115 0.145115 0.400190 O\n0.854885 0.854885 0.599810 O\n0.455576 0.455576 0.720928 O\n0.159997 0.159997 0.639738 O\n0.840003 0.840003 0.360262 O\n0.212816 0.212816 0.937670 O\n0.544424 0.544424 0.279072 O\n",
"nsites": 13,
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"elements": [
"K",
"Ir",
"O"
],
"chemical_system": "Ir-K-O",
"density": 9.293667937236389,
"density_atomic": 0.07773622041964436,
"volume": 167.23221079982983,
"volume_molar": 7.74689163878898,
"formula_full": "K1 Ir4 O8",
"formula_reduced": "K(IrO2)4",
"formula_anonymous": "AB4C8",
"energy": -92.48258553,
"energy_per_atom": -7.114045040769231,
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"updated_at": "2021-11-28T01:35:20.085000Z",
"spacegroup": 12
},
{
"id": "mp-684989",
"created_at": "2022-09-04T14:41:23.920687Z",
"structure_string": "W18 C8\n1.0\n5.446274 -4.518994 0.000000\n5.446274 4.518994 0.000000\n1.696681 0.000000 6.870552\nW C\n18 8\ndirect\n0.136732 0.804696 0.803280 W\n0.143700 0.142759 0.463926 W\n0.142759 0.463926 0.143700 W\n0.805938 0.473268 0.474961 W\n0.804696 0.803280 0.136732 W\n0.863268 0.196720 0.195304 W\n0.803280 0.136732 0.804696 W\n0.463926 0.143700 0.142759 W\n0.856300 0.536074 0.857241 W\n0.473268 0.474961 0.805938 W\n0.857241 0.856300 0.536074 W\n0.536074 0.857241 0.856300 W\n0.474961 0.805938 0.473268 W\n0.526732 0.194062 0.525039 W\n0.525039 0.526732 0.194062 W\n0.194062 0.525039 0.526732 W\n0.195304 0.863268 0.196720 W\n0.196720 0.195304 0.863268 W\n0.165672 0.500000 0.834328 C\n0.834328 0.165672 0.500000 C\n0.000000 0.667718 0.332282 C\n0.500000 0.834328 0.165672 C\n0.000000 0.000000 0.000000 C\n0.667718 0.332282 0.000000 C\n0.500000 0.500000 0.500000 C\n0.332282 0.000000 0.667718 C\n",
"nsites": 26,
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"formula_full": "W18 C8",
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"updated_at": "2021-11-28T01:35:14.495000Z",
"spacegroup": 155
},
{
"id": "mp-1112670",
"created_at": "2022-09-04T14:41:29.069143Z",
"structure_string": "Cs2 Li1 Tl1 Br6\n1.0\n0.000000 5.604985 5.604985\n5.604985 0.000000 5.604985\n5.604985 5.604985 0.000000\nCs Li Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.749796 0.250204 0.250204 Br\n0.250204 0.250204 0.749796 Br\n0.250204 0.749796 0.749796 Br\n0.250204 0.749796 0.250204 Br\n0.749796 0.250204 0.749796 Br\n0.749796 0.749796 0.250204 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
"Br"
],
"chemical_system": "Br-Cs-Li-Tl",
"density": 4.510322461784112,
"density_atomic": 0.02839531169564622,
"volume": 352.17081281531676,
"volume_molar": 21.208222063374492,
"formula_full": "Cs2 Li1 Tl1 Br6",
"formula_reduced": "Cs2LiTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.52427573,
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"updated_at": "2021-11-28T01:35:27.695000Z",
"spacegroup": 225
},
{
"id": "mp-1110972",
"created_at": "2022-09-04T14:41:23.930953Z",
"structure_string": "Cs2 Li1 Pr1 F6\n1.0\n0.000000 4.555900 4.555900\n4.555900 0.000000 4.555900\n4.555900 4.555900 0.000000\nCs Li Pr F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.745296 0.254704 0.254704 F\n0.254704 0.254704 0.745296 F\n0.254704 0.745296 0.745296 F\n0.254704 0.745296 0.254704 F\n0.745296 0.254704 0.745296 F\n0.745296 0.745296 0.254704 F\n",
"nsites": 10,
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"elements": [
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"Li",
"Pr",
"F"
],
"chemical_system": "Cs-F-Li-Pr",
"density": 4.632788493193209,
"density_atomic": 0.05287464390140168,
"volume": 189.12656922375803,
"volume_molar": 11.389468213213547,
"formula_full": "Cs2 Li1 Pr1 F6",
"formula_reduced": "Cs2LiPrF6",
"formula_anonymous": "ABC2D6",
"energy": -55.08700775999999,
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"spacegroup": 225
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{
"id": "mp-601383",
"created_at": "2022-09-04T14:41:23.932075Z",
"structure_string": "H28 C4 Se4 N12 O16\n1.0\n6.028234 0.000000 0.000000\n0.000000 9.189517 0.000000\n0.000000 7.412275 16.531565\nH C Se N O\n28 4 4 12 16\ndirect\n0.406311 0.770410 0.219523 H\n0.594869 0.065927 0.141868 H\n0.593689 0.229590 0.780477 H\n0.322202 0.584125 0.262419 H\n0.281172 0.717838 0.791841 H\n0.896834 0.605514 0.621565 H\n0.093689 0.770410 0.719523 H\n0.709476 0.790647 0.756393 H\n0.718828 0.282162 0.208159 H\n0.209476 0.209353 0.743607 H\n0.905131 0.065927 0.641868 H\n0.603166 0.605514 0.121565 H\n0.781172 0.282162 0.708159 H\n0.177798 0.584125 0.762419 H\n0.290524 0.209353 0.243607 H\n0.405131 0.934073 0.858132 H\n0.103166 0.394486 0.378435 H\n0.645846 0.146600 0.545151 H\n0.145846 0.853400 0.954849 H\n0.218828 0.717838 0.291841 H\n0.822202 0.415875 0.237581 H\n0.354154 0.853400 0.454849 H\n0.677798 0.415875 0.737581 H\n0.906311 0.229590 0.280477 H\n0.854154 0.146600 0.045151 H\n0.790524 0.790647 0.256393 H\n0.094869 0.934073 0.358132 H\n0.396834 0.394486 0.878435 H\n0.562304 0.178390 0.089719 C\n0.937696 0.178390 0.589719 C\n0.437696 0.821610 0.910281 C\n0.062304 0.821610 0.410281 C\n0.425187 0.281253 0.348291 Se\n0.074813 0.281253 0.848291 Se\n0.925187 0.718747 0.151709 Se\n0.574813 0.718747 0.651709 Se\n0.269103 0.700524 0.242193 N\n0.219969 0.775640 0.467680 N\n0.376102 0.268640 0.079624 N\n0.876102 0.731360 0.420376 N\n0.769103 0.299476 0.257807 N\n0.280031 0.775640 0.967680 N\n0.780031 0.224360 0.532320 N\n0.230897 0.700524 0.742193 N\n0.730897 0.299476 0.757807 N\n0.623898 0.731360 0.920376 N\n0.719969 0.224360 0.032320 N\n0.123898 0.268640 0.579624 N\n0.792701 0.844756 0.196850 O\n0.321024 0.292682 0.906850 O\n0.821024 0.707318 0.593150 O\n0.774030 0.345726 0.466762 O\n0.292701 0.155244 0.303150 O\n0.707299 0.844756 0.696850 O\n0.740917 0.787519 0.361650 O\n0.274030 0.654274 0.033238 O\n0.725970 0.345726 0.966762 O\n0.240917 0.212481 0.138350 O\n0.759083 0.787519 0.861650 O\n0.678976 0.707318 0.093150 O\n0.259083 0.212481 0.638350 O\n0.178976 0.292682 0.406850 O\n0.207299 0.155244 0.803150 O\n0.225970 0.654274 0.533238 O\n",
"nsites": 64,
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"density_atomic": 0.06988487895873809,
"volume": 915.7918129583844,
"volume_molar": 8.617230007017161,
"formula_full": "H28 C4 Se4 N12 O16",
"formula_reduced": "H7CSeN3O4",
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"updated_at": "2021-11-28T01:35:15.252000Z",
"spacegroup": 14
},
{
"id": "mp-1188648",
"created_at": "2022-09-04T14:41:29.547637Z",
"structure_string": "Y6 Ni1 Br10\n1.0\n7.342122 0.000000 0.000000\n-2.491006 8.815900 0.000000\n-1.124867 -3.328079 8.487436\nY Ni Br\n6 1 10\ndirect\n0.878405 0.956974 0.245530 Y\n0.121595 0.043026 0.754470 Y\n0.026034 0.702831 0.905926 Y\n0.973966 0.297169 0.094074 Y\n0.641439 0.864189 0.822572 Y\n0.358561 0.135811 0.177428 Y\n0.000000 0.000000 0.000000 Ni\n0.639588 0.539180 0.724754 Br\n0.360412 0.460820 0.275246 Br\n0.742692 0.914029 0.537502 Br\n0.257308 0.085971 0.462498 Br\n0.913379 0.628878 0.175614 Br\n0.086621 0.371122 0.824386 Br\n0.548936 0.178872 0.912949 Br\n0.451064 0.821128 0.087051 Br\n0.212195 0.738402 0.648302 Br\n0.787805 0.261598 0.351698 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Ni",
"Br"
],
"chemical_system": "Br-Ni-Y",
"density": 4.20498129726145,
"density_atomic": 0.030944548964302883,
"volume": 549.3697781670987,
"volume_molar": 19.461071373013194,
"formula_full": "Y6 Ni1 Br10",
"formula_reduced": "Y6NiBr10",
"formula_anonymous": "AB6C10",
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"total_magnetization": 5.88e-05,
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"updated_at": "2021-11-28T01:35:22.049000Z",
"spacegroup": 2
},
{
"id": "mp-1191389",
"created_at": "2022-09-04T14:41:23.921695Z",
"structure_string": "Pr4 V4 O16\n1.0\n7.299803 0.000000 0.000000\n0.000000 6.746073 0.000000\n0.000000 4.835428 6.852013\nPr V O\n4 4 16\ndirect\n0.345611 0.816245 0.781362 Pr\n0.154389 0.816245 0.281362 Pr\n0.654389 0.183755 0.218638 Pr\n0.845611 0.183755 0.718638 Pr\n0.334868 0.308666 0.803422 V\n0.165132 0.308666 0.303422 V\n0.665132 0.691334 0.196578 V\n0.834868 0.691334 0.696578 V\n0.504102 0.170254 0.751033 O\n0.995898 0.170254 0.251033 O\n0.495898 0.829746 0.248967 O\n0.004102 0.829746 0.748967 O\n0.153352 0.104602 0.891820 O\n0.346648 0.104602 0.391820 O\n0.846648 0.895398 0.108180 O\n0.653352 0.895398 0.608180 O\n0.394276 0.345554 0.985068 O\n0.105724 0.345554 0.485068 O\n0.605724 0.654446 0.014932 O\n0.894276 0.654446 0.514932 O\n0.279337 0.608100 0.619445 O\n0.220663 0.608100 0.119445 O\n0.720663 0.391900 0.380555 O\n0.779337 0.391900 0.880555 O\n",
"nsites": 24,
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"elements": [
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"V",
"O"
],
"chemical_system": "O-Pr-V",
"density": 5.036265751227507,
"density_atomic": 0.07112640970223061,
"volume": 337.4274070696884,
"volume_molar": 8.46681392356451,
"formula_full": "Pr4 V4 O16",
"formula_reduced": "PrVO4",
"formula_anonymous": "ABC4",
"energy": -209.49934181,
"energy_per_atom": -8.729139242083333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:20.742000Z",
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}
]
}