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{
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"results": [
{
"id": "mp-9805",
"created_at": "2022-09-04T14:42:03.561658Z",
"structure_string": "K2 Yb2 C4 O12\n1.0\n4.961542 4.233422 0.000000\n-4.961542 4.233422 0.000000\n0.000000 2.468036 6.633302\nK Yb C O\n2 2 4 12\ndirect\n0.872169 0.127831 0.750000 K\n0.127831 0.872169 0.250000 K\n0.406120 0.593880 0.750000 Yb\n0.593880 0.406120 0.250000 Yb\n0.606008 0.857410 0.251971 C\n0.142590 0.393992 0.248029 C\n0.393992 0.142590 0.748029 C\n0.857410 0.606008 0.751971 C\n0.053558 0.585708 0.721094 O\n0.414292 0.946442 0.778906 O\n0.946442 0.414292 0.278906 O\n0.585708 0.053558 0.221094 O\n0.800977 0.754721 0.634306 O\n0.245279 0.199023 0.865694 O\n0.199023 0.245279 0.365694 O\n0.754721 0.800977 0.134306 O\n0.707132 0.469758 0.900357 O\n0.530242 0.292868 0.599643 O\n0.292868 0.530242 0.099643 O\n0.469758 0.707132 0.400357 O\n",
"nsites": 20,
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"elements": [
"K",
"Yb",
"C",
"O"
],
"chemical_system": "C-K-O-Yb",
"density": 3.9587066931978585,
"density_atomic": 0.07177314805367174,
"volume": 278.65574441633885,
"volume_molar": 8.390520582288882,
"formula_full": "K2 Yb2 C4 O12",
"formula_reduced": "KYb(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -148.09900319,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:34.487000Z",
"spacegroup": 15
},
{
"id": "mp-676780",
"created_at": "2022-09-04T14:42:03.650210Z",
"structure_string": "Li1 Mn9 Se10\n1.0\n6.597463 0.000000 0.000000\n-2.204131 7.303611 0.000000\n-1.084795 -2.318528 8.114258\nLi Mn Se\n1 9 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.801110 0.599398 0.599815 Mn\n0.598100 0.199882 0.198415 Mn\n0.401900 0.800118 0.801585 Mn\n0.599312 0.698678 0.198664 Mn\n0.198890 0.400602 0.400185 Mn\n0.400688 0.301322 0.801336 Mn\n0.000000 0.000000 0.000000 Mn\n0.199185 0.898705 0.398729 Mn\n0.800815 0.101295 0.601271 Mn\n0.697852 0.651356 0.899069 Se\n0.499591 0.249449 0.500508 Se\n0.697893 0.147105 0.898460 Se\n0.302107 0.852895 0.101540 Se\n0.500409 0.750551 0.499492 Se\n0.100899 0.448902 0.697082 Se\n0.302148 0.348644 0.100931 Se\n0.899991 0.049595 0.300211 Se\n0.100009 0.950405 0.699789 Se\n0.899101 0.551098 0.302918 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Se"
],
"chemical_system": "Li-Mn-Se",
"density": 5.482849783100084,
"density_atomic": 0.051152467248290714,
"volume": 390.98798310003923,
"volume_molar": 11.772923348484687,
"formula_full": "Li1 Mn9 Se10",
"formula_reduced": "LiMn9Se10",
"formula_anonymous": "AB9C10",
"energy": -132.82537638,
"energy_per_atom": -6.6412688189999995,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.7862201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.641000Z",
"spacegroup": 2
},
{
"id": "mp-772265",
"created_at": "2022-09-04T14:42:03.666228Z",
"structure_string": "Mn4 P4 O16\n1.0\n5.783908 -0.000006 -0.147609\n-0.000007 7.418613 0.000013\n-1.061902 0.000015 8.074690\nMn P O\n4 4 16\ndirect\n0.124858 0.313841 0.445892 Mn\n0.375135 0.813812 0.054102 Mn\n0.624873 0.186175 0.945901 Mn\n0.875131 0.686174 0.554107 Mn\n0.075372 0.035361 0.768228 P\n0.424631 0.535358 0.731770 P\n0.575369 0.464639 0.268230 P\n0.924634 0.964640 0.231772 P\n0.022501 0.157411 0.265224 O\n0.129741 0.125754 0.611313 O\n0.082686 0.852167 0.138511 O\n0.180120 0.510451 0.610380 O\n0.319878 0.010443 0.889622 O\n0.370260 0.625748 0.888682 O\n0.417312 0.352169 0.361489 O\n0.522505 0.342592 0.765226 O\n0.477497 0.657406 0.234779 O\n0.582683 0.647830 0.638509 O\n0.629741 0.374253 0.111315 O\n0.680122 0.989549 0.110380 O\n0.819876 0.489554 0.389621 O\n0.917315 0.147829 0.861488 O\n0.870261 0.874251 0.388685 O\n0.977498 0.842593 0.734774 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.883553824454009,
"density_atomic": 0.06950264445739313,
"volume": 345.31060202626685,
"volume_molar": 8.664621047177167,
"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -195.35128821,
"energy_per_atom": -8.13963700875,
"energy_above_hull": null,
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"energy_uncorrected": -177.68728821,
"band_gap": 0.7345999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:36.319000Z",
"spacegroup": 14
},
{
"id": "mp-1234197",
"created_at": "2022-09-04T14:42:03.693510Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.436524 0.206594 -0.394246\n0.230548 6.457981 -0.824996\n-0.762835 -0.519283 11.995739\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.482108 0.748308 0.689821 Mg\n0.005782 0.003691 0.013468 Zn\n0.650538 0.835760 0.446661 Zn\n0.566100 0.344961 0.468058 Zn\n0.108077 0.017413 0.505200 Cu\n0.064721 0.526183 0.504012 Cu\n0.762090 0.346888 0.057734 H\n0.167474 0.615163 0.957249 H\n0.598391 0.236587 0.942254 H\n0.350339 0.719718 0.069338 H\n0.723470 0.618870 0.864981 H\n0.192405 0.331786 0.138945 H\n0.484204 0.749488 0.910830 H\n0.423788 0.191998 0.091352 H\n0.942643 0.230481 0.357272 H\n0.992635 0.826790 0.632253 H\n0.370699 0.060115 0.323021 H\n0.723434 0.055932 0.647378 H\n0.412686 0.578031 0.316849 H\n0.743624 0.398513 0.666654 H\n0.127118 0.253471 0.819008 S\n0.793405 0.716662 0.194977 S\n0.016494 0.244810 0.698538 O\n0.881240 0.783646 0.319148 O\n0.398255 0.273023 0.830443 O\n0.523480 0.678662 0.181775 O\n0.005521 0.435403 0.890757 O\n0.934332 0.520695 0.151769 O\n0.076384 0.052981 0.857127 O\n0.831696 0.887618 0.132614 O\n0.422656 0.076579 0.404926 O\n0.678228 0.912972 0.616819 O\n0.444720 0.591220 0.399811 O\n0.597802 0.466922 0.626653 O\n0.936286 0.264031 0.439116 O\n0.148933 0.785275 0.596895 O\n0.256867 0.746315 0.993737 O\n0.690012 0.212804 0.018288 O\n0.610109 0.743878 0.856458 O\n0.266013 0.187189 0.124060 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.8461080355043125,
"density_atomic": 0.09604011223744377,
"volume": 416.49264112797385,
"volume_molar": 6.27044327594206,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.34135921,
"energy_per_atom": -5.43353398025,
"energy_above_hull": null,
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"band_gap": 1.3723,
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"updated_at": "2021-11-28T01:35:44.760000Z",
"spacegroup": 1
},
{
"id": "mp-773042",
"created_at": "2022-09-04T14:42:03.709848Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.774644 0.000000 0.000000\n4.886370 8.492934 0.000000\n0.055938 0.012517 14.069120\nLi V P O\n10 6 16 58\ndirect\n0.762799 0.898595 0.558890 Li\n0.898842 0.335216 0.561428 Li\n0.764939 0.338738 0.058604 Li\n0.331026 0.905984 0.058799 Li\n0.330390 0.763837 0.560705 Li\n0.669541 0.095996 0.939704 Li\n0.234179 0.663264 0.939956 Li\n0.234230 0.098482 0.441794 Li\n0.997448 0.999664 0.998855 Li\n0.969937 0.987193 0.497754 Li\n0.565207 0.434178 0.257095 V\n0.434999 0.563976 0.745917 V\n0.567255 0.999255 0.751799 V\n0.436340 0.000690 0.246513 V\n0.999320 0.566304 0.246795 V\n0.001240 0.435691 0.752824 V\n0.918077 0.777117 0.844435 P\n0.777168 0.910147 0.339589 P\n0.916235 0.312248 0.343170 P\n0.667089 0.662347 0.131132 P\n0.667785 0.666660 0.629861 P\n0.771991 0.315020 0.841526 P\n0.693252 0.221132 0.658582 P\n0.313629 0.909971 0.842238 P\n0.688684 0.091692 0.158519 P\n0.312432 0.776944 0.343229 P\n0.226576 0.686895 0.161082 P\n0.327299 0.333900 0.368264 P\n0.334282 0.334238 0.869016 P\n0.081067 0.694060 0.657050 P\n0.226119 0.088084 0.659959 P\n0.083930 0.222433 0.157908 P\n0.992145 0.794441 0.573856 O\n0.916981 0.739256 0.328291 O\n0.773519 0.020621 0.067655 O\n0.746168 0.918875 0.841849 O\n0.918323 0.621279 0.832916 O\n0.812032 0.665016 0.177286 O\n0.916182 0.467921 0.327587 O\n0.990458 0.209369 0.078330 O\n0.913858 0.342913 0.832834 O\n0.677250 0.811283 0.670298 O\n0.619634 0.914023 0.327831 O\n0.811128 0.513193 0.671253 O\n0.671719 0.653844 0.025500 O\n0.669242 0.665837 0.523399 O\n0.671244 0.512132 0.174270 O\n0.470358 0.911077 0.828222 O\n0.512829 0.811754 0.168016 O\n0.746334 0.340853 0.337557 O\n0.790040 0.198666 0.756213 O\n0.798596 0.206227 0.576981 O\n0.778231 0.229793 0.932701 O\n0.617236 0.469875 0.827866 O\n0.510187 0.678784 0.668520 O\n0.657788 0.262990 0.166545 O\n0.470056 0.620952 0.327629 O\n0.341538 0.918672 0.336429 O\n0.796266 0.002804 0.249445 O\n0.793277 0.980129 0.430027 O\n0.225538 0.001230 0.571191 O\n0.660086 0.081492 0.659811 O\n0.537802 0.379001 0.667710 O\n0.341930 0.739505 0.835586 O\n0.477007 0.334274 0.326513 O\n0.382658 0.532893 0.174775 O\n0.222447 0.776073 0.072447 O\n0.229883 0.783285 0.433714 O\n0.203869 0.796331 0.252414 O\n0.254523 0.659549 0.657222 O\n0.490745 0.187117 0.831026 O\n0.531576 0.090896 0.171227 O\n0.325850 0.487759 0.827806 O\n0.334040 0.337437 0.975180 O\n0.317786 0.341216 0.473517 O\n0.183894 0.477918 0.317698 O\n0.380225 0.090514 0.673399 O\n0.325531 0.185529 0.329002 O\n0.085542 0.657226 0.163692 O\n0.001424 0.797961 0.750463 O\n0.006294 0.791452 0.927284 O\n0.076559 0.539474 0.670057 O\n0.192746 0.327470 0.822628 O\n0.078723 0.381823 0.168094 O\n0.256798 0.083685 0.156697 O\n0.229801 0.982457 0.933481 O\n0.204130 0.000569 0.751918 O\n0.080911 0.256167 0.660468 O\n0.997639 0.228771 0.433636 O\n0.012562 0.197546 0.256845 O\n",
"nsites": 90,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5571671398116216,
"density_atomic": 0.0770578482013546,
"volume": 1167.9537140049272,
"volume_molar": 7.815090741002728,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -680.5185779000001,
"energy_per_atom": -7.5613175322222235,
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"updated_at": "2021-11-28T01:35:34.783000Z",
"spacegroup": 1
},
{
"id": "mp-1225113",
"created_at": "2022-09-04T14:42:03.754598Z",
"structure_string": "Ga2 Ge1 Mo8 S16\n1.0\n6.928289 0.000000 0.000000\n0.000000 6.928289 0.000000\n0.000000 0.000000 11.685605\nGa Ge Mo S\n2 1 8 16\ndirect\n0.500000 0.000000 0.708136 Ga\n0.000000 0.500000 0.291864 Ga\n0.500000 0.500000 0.000000 Ge\n0.500000 0.205073 0.207796 Mo\n0.000000 0.708044 0.625659 Mo\n0.708044 0.000000 0.374341 Mo\n0.205073 0.500000 0.792204 Mo\n0.291956 0.000000 0.374341 Mo\n0.794927 0.500000 0.792204 Mo\n0.500000 0.794927 0.207796 Mo\n0.000000 0.291956 0.625659 Mo\n0.500000 0.725227 0.822695 S\n0.000000 0.226481 0.404506 S\n0.725227 0.500000 0.177305 S\n0.226481 0.000000 0.595494 S\n0.274773 0.500000 0.177305 S\n0.773519 0.000000 0.595494 S\n0.500000 0.274773 0.822695 S\n0.000000 0.773519 0.404506 S\n0.500000 0.734223 0.403449 S\n0.000000 0.233487 0.825857 S\n0.233487 0.000000 0.174143 S\n0.734223 0.500000 0.596551 S\n0.766513 0.000000 0.174143 S\n0.265777 0.500000 0.596551 S\n0.500000 0.265777 0.403449 S\n0.000000 0.766513 0.825857 S\n",
"nsites": 27,
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"elements": [
"Ga",
"Ge",
"Mo",
"S"
],
"chemical_system": "Ga-Ge-Mo-S",
"density": 4.418783529868672,
"density_atomic": 0.04813495518555242,
"volume": 560.9229279620058,
"volume_molar": 12.510951213698291,
"formula_full": "Ga2 Ge1 Mo8 S16",
"formula_reduced": "Ga2Ge(MoS2)8",
"formula_anonymous": "AB2C8D16",
"energy": -187.92563735,
"energy_per_atom": -6.96020879074074,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:35.307000Z",
"spacegroup": 115
},
{
"id": "mp-1215532",
"created_at": "2022-09-04T14:42:03.786021Z",
"structure_string": "Zn4 Fe1 Se5\n1.0\n16.583815 -2.023993 0.000000\n16.583815 2.023993 0.000000\n16.336794 0.000000 3.496945\nZn Fe Se\n4 1 5\ndirect\n0.400060 0.400060 0.400060 Zn\n0.800035 0.800035 0.800035 Zn\n0.200029 0.200029 0.200029 Zn\n0.600009 0.600009 0.600009 Zn\n0.000107 0.000107 0.000107 Fe\n0.049571 0.049571 0.049571 Se\n0.450048 0.450048 0.450048 Se\n0.850000 0.850000 0.850000 Se\n0.249984 0.249984 0.249984 Se\n0.650157 0.650157 0.650157 Se\n",
"nsites": 10,
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],
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"density": 5.038348559532475,
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"volume": 234.75359295242322,
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"formula_full": "Zn4 Fe1 Se5",
"formula_reduced": "Zn4FeSe5",
"formula_anonymous": "AB4C5",
"energy": -38.75977002,
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"spacegroup": 160
},
{
"id": "mp-20639",
"created_at": "2022-09-04T14:42:03.788242Z",
"structure_string": "Ba2 Mn2 Ge2\n1.0\n4.733845 0.000000 0.000000\n0.000000 4.733845 0.000000\n0.000000 0.000000 8.142848\nBa Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.669595 Ba\n0.500000 0.000000 0.330405 Ba\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.823239 Ge\n0.000000 0.500000 0.176761 Ge\n",
"nsites": 6,
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"elements": [
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],
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"volume": 182.47542991356602,
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"formula_full": "Ba2 Mn2 Ge2",
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"formula_anonymous": "ABC",
"energy": -32.41393292,
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"spacegroup": 129
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{
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