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{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mn",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
"volume": 2033.094470973202,
"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
"energy_per_atom": -6.569770725853657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -1047.75639904,
"band_gap": 0.0174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"id": "mp-510536",
"created_at": "2022-09-04T14:39:42.972333Z",
"structure_string": "Mo4 O8\n1.0\n4.815856 0.000000 0.000000\n0.000000 4.828917 -3.139100\n0.000000 -0.072215 6.344593\nMo O\n4 8\ndirect\n0.009628 0.750169 0.000194 Mo\n0.509628 0.249831 0.999806 Mo\n0.510386 0.250131 0.500183 Mo\n0.010386 0.749869 0.499817 Mo\n0.708946 0.043224 0.648100 O\n0.208946 0.956776 0.351900 O\n0.811092 0.543348 0.148130 O\n0.311092 0.456652 0.851870 O\n0.707752 0.042916 0.147763 O\n0.207752 0.957084 0.852237 O\n0.812196 0.542847 0.647742 O\n0.312196 0.457153 0.352258 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 5.802427160091592,
"density_atomic": 0.08193690995959207,
"volume": 146.45414387628125,
"volume_molar": 7.349728910902148,
"formula_full": "Mo4 O8",
"formula_reduced": "MoO2",
"formula_anonymous": "AB2",
"energy": -107.22427431,
"energy_per_atom": -8.9353561925,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 136
},
{
"id": "mp-758081",
"created_at": "2022-09-04T14:39:14.452498Z",
"structure_string": "Li4 Co4 Sn4 O16\n1.0\n0.000224 6.088666 0.000446\n-0.000016 0.000627 8.600187\n6.087995 0.000225 -0.000012\nLi Co Sn O\n4 4 4 16\ndirect\n0.215916 0.999946 0.000031 Li\n0.784068 0.500067 0.000044 Li\n0.999971 0.249966 0.215903 Li\n0.999984 0.750022 0.784140 Li\n0.245303 0.375037 0.754678 Co\n0.754702 0.124964 0.754660 Co\n0.245389 0.625035 0.245316 Co\n0.754638 0.874961 0.245316 Co\n0.499952 0.250001 0.230934 Sn\n0.231017 0.999892 0.500005 Sn\n0.769041 0.500108 0.500007 Sn\n0.499975 0.750004 0.769012 Sn\n0.256252 0.251100 0.996421 O\n0.743742 0.248898 0.996394 O\n0.996437 0.998725 0.256489 O\n0.003598 0.501260 0.256460 O\n0.996281 0.001102 0.743656 O\n0.003705 0.498897 0.743654 O\n0.256458 0.748774 0.003552 O\n0.743512 0.751245 0.003525 O\n0.482740 0.007037 0.257436 O\n0.517305 0.492961 0.257466 O\n0.257539 0.242828 0.482751 O\n0.742456 0.257160 0.482716 O\n0.257542 0.756991 0.517243 O\n0.742488 0.743007 0.517223 O\n0.517263 0.507176 0.742492 O\n0.482725 0.992834 0.742477 O\n",
"nsites": 28,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.179335913933234,
"density_atomic": 0.08783218799053893,
"volume": 318.78973575172796,
"volume_molar": 6.856416648357536,
"formula_full": "Li4 Co4 Sn4 O16",
"formula_reduced": "LiCoSnO4",
"formula_anonymous": "ABCD4",
"energy": -181.86372651,
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"band_gap": 1.2193,
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"total_magnetization": 6.3e-06,
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"updated_at": "2021-11-28T01:34:35.432000Z",
"spacegroup": 95
},
{
"id": "mp-1017128",
"created_at": "2022-09-04T14:39:20.126429Z",
"structure_string": "Mg12 Bi2 C2\n1.0\n4.908380 0.000000 0.000000\n0.000000 6.259393 0.000000\n0.000000 0.000000 11.026773\nMg Bi C\n12 2 2\ndirect\n0.500000 0.248505 0.415710 Mg\n0.500000 0.751495 0.415710 Mg\n0.000000 0.770957 0.085629 Mg\n0.000000 0.229043 0.085629 Mg\n0.000000 0.000000 0.323793 Mg\n0.000000 0.500000 0.338558 Mg\n0.500000 0.748505 0.915710 Mg\n0.500000 0.251495 0.915710 Mg\n0.000000 0.270957 0.585629 Mg\n0.000000 0.729043 0.585629 Mg\n0.000000 0.500000 0.823793 Mg\n0.000000 0.000000 0.838558 Mg\n0.500000 0.500000 0.166805 Bi\n0.500000 0.000000 0.666805 Bi\n0.500000 0.000000 0.168162 C\n0.500000 0.500000 0.668162 C\n",
"nsites": 16,
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"elements": [
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"C"
],
"chemical_system": "Bi-C-Mg",
"density": 3.5959576646638722,
"density_atomic": 0.04722817358345058,
"volume": 338.7808332610734,
"volume_molar": 12.751161654301713,
"formula_full": "Mg12 Bi2 C2",
"formula_reduced": "Mg6BiC",
"formula_anonymous": "ABC6",
"energy": -36.56811366,
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"updated_at": "2021-11-28T01:34:35.426000Z",
"spacegroup": 38
},
{
"id": "mp-774795",
"created_at": "2022-09-04T14:39:36.956990Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n5.177240 0.000000 0.000000\n-0.208984 8.918630 0.000000\n-0.059832 -0.132302 13.428411\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.243133 0.749507 0.994349 Na\n0.245530 0.759691 0.754657 Na\n0.246354 0.755270 0.494479 Na\n0.248049 0.744841 0.258292 Na\n0.755243 0.241815 0.745785 Na\n0.755353 0.238585 0.498828 Na\n0.755108 0.255241 0.005762 Na\n0.230238 0.085804 0.138751 Na\n0.783695 0.648190 0.624265 Mn\n0.777160 0.645469 0.125688 Mn\n0.223314 0.354245 0.874246 Mn\n0.208200 0.343980 0.369421 Mn\n0.706596 0.579914 0.877810 P\n0.709071 0.575399 0.372446 P\n0.289374 0.421079 0.625773 P\n0.301935 0.421137 0.122728 P\n0.730339 0.924971 0.624811 C\n0.721454 0.932681 0.123593 C\n0.266144 0.071158 0.376813 C\n0.276325 0.072606 0.875181 C\n0.270697 0.932182 0.878628 O\n0.286501 0.931407 0.374928 O\n0.950995 0.852817 0.625166 O\n0.937419 0.854174 0.127265 O\n0.507459 0.854056 0.126336 O\n0.530355 0.832153 0.625571 O\n0.778188 0.670262 0.974154 O\n0.782187 0.673295 0.786681 O\n0.777779 0.675325 0.463508 O\n0.777944 0.664713 0.276351 O\n0.402146 0.552066 0.877368 O\n0.408580 0.541995 0.371994 O\n0.155939 0.576576 0.626138 O\n0.168532 0.574066 0.123775 O\n0.834229 0.424912 0.876806 O\n0.852287 0.425658 0.376577 O\n0.591955 0.454324 0.625794 O\n0.602447 0.453584 0.117322 O\n0.221328 0.333155 0.721219 O\n0.214105 0.327299 0.534178 O\n0.236639 0.323524 0.212403 O\n0.228676 0.324240 0.028802 O\n0.482931 0.157472 0.874316 O\n0.460531 0.167256 0.377326 O\n0.058750 0.149695 0.873929 O\n0.041911 0.137761 0.374029 O\n0.719839 0.064343 0.623838 O\n0.734183 0.073381 0.117970 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7412878941252674,
"density_atomic": 0.07741411748903806,
"volume": 620.0419452795139,
"volume_molar": 7.779124732453021,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.02267356000004,
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"updated_at": "2021-11-28T01:34:35.425000Z",
"spacegroup": 1
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{
"id": "mp-7819",
"created_at": "2022-09-04T14:39:34.816274Z",
"structure_string": "Pd8 S2\n1.0\n5.197063 0.000000 0.000000\n0.000000 5.197063 0.000000\n0.000000 0.000000 5.666153\nPd S\n8 2\ndirect\n0.767540 0.353182 0.842618 Pd\n0.853182 0.267540 0.342618 Pd\n0.146818 0.732460 0.342618 Pd\n0.646818 0.767540 0.157382 Pd\n0.267540 0.146818 0.657382 Pd\n0.732460 0.853182 0.657382 Pd\n0.232460 0.646818 0.842618 Pd\n0.353182 0.232460 0.157382 Pd\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 10,
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"elements": [
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"S"
],
"chemical_system": "Pd-S",
"density": 9.933411845754353,
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"volume": 153.03975448590575,
"volume_molar": 9.216269433899658,
"formula_full": "Pd8 S2",
"formula_reduced": "Pd4S",
"formula_anonymous": "AB4",
"energy": -52.49505343,
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"updated_at": "2021-11-28T01:34:35.424000Z",
"spacegroup": 114
},
{
"id": "mp-726709",
"created_at": "2022-09-04T14:39:47.863046Z",
"structure_string": "Ti1 N2 Cl6\n1.0\n0.000000 4.835711 4.835711\n4.835711 0.000000 4.835711\n4.835711 4.835711 0.000000\nTi N Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.742045 0.742045 0.257955 Cl\n0.257955 0.742045 0.257955 Cl\n0.742045 0.257955 0.257955 Cl\n0.257955 0.257955 0.742045 Cl\n0.742045 0.257955 0.742045 Cl\n0.257955 0.742045 0.742045 Cl\n",
"nsites": 9,
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"N",
"Cl"
],
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"density": 2.1190051248863195,
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"volume": 226.15750765773305,
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"formula_full": "Ti1 N2 Cl6",
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"formula_anonymous": "AB2C6",
"energy": -34.80836206,
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