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{
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"results": [
{
"id": "mp-1639240",
"created_at": "2022-09-04T14:47:14.991244Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n2.914651 6.573351 -0.186953\n-7.229021 6.868854 -0.635807\n2.241821 3.101256 7.911942\nLi Co P O\n8 4 8 28\ndirect\n0.200627 0.117376 0.010035 Li\n0.707146 0.614275 0.010571 Li\n0.798240 0.883525 0.989689 Li\n0.298389 0.384972 0.989512 Li\n0.725305 0.160548 0.754292 Li\n0.232970 0.647435 0.752564 Li\n0.274276 0.839097 0.246132 Li\n0.772806 0.337962 0.241259 Li\n0.318070 0.507791 0.335829 Co\n0.685394 0.501551 0.664781 Co\n0.815349 0.010019 0.338559 Co\n0.182484 0.991249 0.666961 Co\n0.046868 0.207521 0.396635 P\n0.554295 0.704053 0.392975 P\n0.949072 0.794195 0.607459 P\n0.448005 0.296642 0.607106 P\n0.510979 0.183519 0.145080 P\n0.015682 0.686186 0.143664 P\n0.487957 0.813298 0.855823 P\n0.987036 0.317039 0.851844 P\n0.400253 0.862421 0.440197 O\n0.901210 0.367615 0.447682 O\n0.595119 0.136316 0.565527 O\n0.101343 0.635272 0.565236 O\n0.020737 0.122733 0.541377 O\n0.528532 0.624278 0.542261 O\n0.977126 0.869119 0.454604 O\n0.481618 0.371166 0.453464 O\n0.010415 0.138385 0.256294 O\n0.523370 0.627972 0.254747 O\n0.975318 0.873590 0.745406 O\n0.473433 0.374435 0.746075 O\n0.308992 0.942570 0.841700 O\n0.806193 0.445332 0.837369 O\n0.688977 0.054572 0.161608 O\n0.191918 0.556536 0.160716 O\n0.467691 0.158922 0.992063 O\n0.971846 0.661316 0.991008 O\n0.531960 0.836061 0.008704 O\n0.029041 0.342712 0.005152 O\n0.293894 0.199911 0.315040 O\n0.796995 0.703333 0.313396 O\n0.704492 0.796737 0.685623 O\n0.201333 0.302814 0.681411 O\n0.956426 0.172939 0.845582 O\n0.456542 0.669025 0.846845 O\n0.049474 0.829100 0.149823 O\n0.544801 0.326567 0.150320 O\n",
"nsites": 48,
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"elements": [
"Li",
"Co",
"P",
"O"
],
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"density_atomic": 0.08925017026459922,
"volume": 537.8141000481546,
"volume_molar": 6.7474837775056455,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -344.0209414,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.037000Z",
"spacegroup": 1
},
{
"id": "mp-768787",
"created_at": "2022-09-04T14:47:15.014568Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.446651 0.000000 0.000000\n0.000000 9.553073 0.000000\n0.000000 4.733181 8.997154\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.089681 0.078199 Li\n0.018772 0.261279 0.736233 Li\n0.481228 0.261279 0.736233 Li\n0.480345 0.255248 0.254135 Li\n0.019655 0.255248 0.254135 Li\n0.980345 0.744752 0.745865 Li\n0.519655 0.744752 0.745865 Li\n0.981228 0.738721 0.263767 Li\n0.518772 0.738721 0.263767 Li\n0.750000 0.910319 0.921801 Li\n0.750000 0.335843 0.938190 Mn\n0.750000 0.340448 0.438287 Mn\n0.250000 0.659552 0.561713 Mn\n0.250000 0.664157 0.061810 Mn\n0.250000 0.414987 0.934433 P\n0.250000 0.419722 0.426300 P\n0.750000 0.580278 0.573700 P\n0.750000 0.585013 0.065567 P\n0.750000 0.045881 0.630710 C\n0.750000 0.033642 0.126430 C\n0.250000 0.966358 0.873570 C\n0.250000 0.954119 0.369290 C\n0.750000 0.072267 0.985472 O\n0.750000 0.097770 0.488571 O\n0.250000 0.109745 0.772654 O\n0.750000 0.150132 0.680267 O\n0.250000 0.103456 0.274732 O\n0.750000 0.152386 0.159108 O\n0.063943 0.312207 0.931188 O\n0.436057 0.312207 0.931188 O\n0.059033 0.325398 0.420947 O\n0.440967 0.325398 0.420947 O\n0.750000 0.410504 0.706809 O\n0.250000 0.436505 0.572885 O\n0.750000 0.416549 0.197846 O\n0.250000 0.427721 0.081820 O\n0.750000 0.572279 0.918180 O\n0.250000 0.583451 0.802154 O\n0.750000 0.563495 0.427115 O\n0.250000 0.589496 0.293191 O\n0.940967 0.674602 0.579053 O\n0.559033 0.674602 0.579053 O\n0.563943 0.687793 0.068812 O\n0.936057 0.687793 0.068812 O\n0.250000 0.847614 0.840892 O\n0.750000 0.896544 0.725268 O\n0.250000 0.849868 0.319733 O\n0.750000 0.890255 0.227346 O\n0.250000 0.902230 0.511429 O\n0.250000 0.927733 0.014528 O\n",
"nsites": 50,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.724396619089511,
"density_atomic": 0.09023761206105402,
"volume": 554.0926766343331,
"volume_molar": 6.673648185554234,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.42393232,
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"energy_uncorrected": -345.51593232,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.0032559,
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"updated_at": "2021-11-28T01:38:05.076000Z",
"spacegroup": 11
},
{
"id": "mp-1193691",
"created_at": "2022-09-04T14:47:15.015118Z",
"structure_string": "Co2 H8 Se2 Cl2 O12\n1.0\n6.618242 -0.085763 2.531069\n1.197657 6.428426 2.983470\n-0.020849 -0.118114 7.617964\nCo H Se Cl O\n2 8 2 2 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.503217 0.380310 0.375423 H\n0.496783 0.619690 0.624577 H\n0.381544 0.615393 0.325363 H\n0.618456 0.384607 0.674637 H\n0.845415 0.664602 0.597975 H\n0.154585 0.335398 0.402025 H\n0.918116 0.749005 0.362110 H\n0.081884 0.250995 0.637890 H\n0.791892 0.795416 0.978060 Se\n0.208108 0.204584 0.021940 Se\n0.634307 0.128321 0.601412 Cl\n0.365693 0.871679 0.398588 Cl\n0.999533 0.864052 0.773239 O\n0.000467 0.135948 0.226761 O\n0.758675 0.578949 0.941972 O\n0.241325 0.421051 0.058028 O\n0.893592 0.687727 0.169915 O\n0.106408 0.312273 0.830085 O\n0.409379 0.483806 0.297820 O\n0.590621 0.516194 0.702180 O\n0.379528 0.756890 0.935641 O\n0.620472 0.243110 0.064359 O\n0.944732 0.741343 0.484560 O\n0.055268 0.258657 0.515440 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"H",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O-Se",
"density": 2.774692586586259,
"density_atomic": 0.07946051167200027,
"volume": 327.206551441849,
"volume_molar": 7.578784270680753,
"formula_full": "Co2 H8 Se2 Cl2 O12",
"formula_reduced": "CoH4SeClO6",
"formula_anonymous": "ABCD4E6",
"energy": -137.33456188,
"energy_per_atom": -5.2820985338461535,
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"updated_at": "2021-11-28T01:37:59.159000Z",
"spacegroup": 2
},
{
"id": "mp-772941",
"created_at": "2022-09-04T14:47:15.031231Z",
"structure_string": "Li4 Cr8 O16\n1.0\n5.957198 0.000000 0.000000\n0.000000 5.957198 0.000000\n0.000000 0.000000 8.301860\nLi Cr O\n4 8 16\ndirect\n0.252818 0.252818 0.125000 Li\n0.252818 0.747182 0.375000 Li\n0.747182 0.252818 0.875000 Li\n0.747182 0.747182 0.625000 Li\n0.244670 0.500000 0.750000 Cr\n0.000000 0.750357 0.000000 Cr\n0.500000 0.244670 0.500000 Cr\n0.750357 0.000000 0.250000 Cr\n0.249643 0.000000 0.750000 Cr\n0.500000 0.755330 0.000000 Cr\n0.000000 0.249643 0.500000 Cr\n0.755330 0.500000 0.250000 Cr\n0.244141 0.465610 0.507379 O\n0.465610 0.244141 0.742621 O\n0.757211 0.980485 0.017345 O\n0.244141 0.534390 0.992621 O\n0.980485 0.757211 0.232655 O\n0.019515 0.757211 0.767345 O\n0.757211 0.019515 0.482655 O\n0.534390 0.244141 0.257379 O\n0.465610 0.755859 0.757379 O\n0.242789 0.980485 0.982655 O\n0.980485 0.242789 0.267345 O\n0.019515 0.242789 0.732655 O\n0.755859 0.465610 0.492621 O\n0.242789 0.019515 0.517345 O\n0.534390 0.755859 0.242621 O\n0.755859 0.534390 0.007379 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.9438091994644493,
"density_atomic": 0.09503827740212568,
"volume": 294.61813455989403,
"volume_molar": 6.336542417029652,
"formula_full": "Li4 Cr8 O16",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -227.16231494000004,
"energy_per_atom": -8.112939819285716,
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"band_gap": 0.7621000000000002,
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"updated_at": "2021-11-28T01:38:01.737000Z",
"spacegroup": 95
},
{
"id": "mp-504854",
"created_at": "2022-09-04T14:47:15.034197Z",
"structure_string": "Na8 Li12 Co4 O16\n1.0\n6.602385 0.000000 0.000000\n0.000000 8.048086 0.000000\n0.000000 0.000000 8.242747\nNa Li Co O\n8 12 4 16\ndirect\n0.000000 0.259311 0.748865 Na\n0.000000 0.740689 0.251135 Na\n0.500000 0.759311 0.751135 Na\n0.500000 0.240689 0.248865 Na\n0.744187 0.500000 0.000000 Na\n0.755813 0.000000 0.500000 Na\n0.255813 0.500000 0.000000 Na\n0.244187 0.000000 0.500000 Na\n0.754739 0.485751 0.350410 Li\n0.754739 0.514249 0.649590 Li\n0.745261 0.985751 0.149590 Li\n0.745261 0.014249 0.850410 Li\n0.245261 0.514249 0.649590 Li\n0.245261 0.485751 0.350410 Li\n0.254739 0.014249 0.850410 Li\n0.254739 0.985751 0.149590 Li\n0.000000 0.264028 0.407113 Li\n0.000000 0.735972 0.592887 Li\n0.500000 0.764028 0.092887 Li\n0.500000 0.235972 0.907113 Li\n0.000000 0.775503 0.882374 Co\n0.000000 0.224497 0.117626 Co\n0.500000 0.275503 0.617626 Co\n0.500000 0.724497 0.382374 Co\n0.000000 0.562178 0.779425 O\n0.000000 0.437822 0.220575 O\n0.500000 0.062178 0.720575 O\n0.500000 0.937822 0.279425 O\n0.752833 0.803433 0.984669 O\n0.752833 0.196567 0.015331 O\n0.747167 0.303433 0.515331 O\n0.747167 0.696567 0.484669 O\n0.247167 0.196567 0.015331 O\n0.247167 0.803433 0.984669 O\n0.252833 0.696567 0.484669 O\n0.252833 0.303433 0.515331 O\n0.000000 0.953969 0.725562 O\n0.000000 0.046031 0.274438 O\n0.500000 0.453969 0.774438 O\n0.500000 0.546031 0.225562 O\n",
"nsites": 40,
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"elements": [
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"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-Na-O",
"density": 2.8773142866396375,
"density_atomic": 0.09132602756600683,
"volume": 437.99123936590354,
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"formula_full": "Na8 Li12 Co4 O16",
"formula_reduced": "Na2Li3CoO4",
"formula_anonymous": "AB2C3D4",
"energy": -213.16630461,
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"updated_at": "2021-11-28T01:37:53.321000Z",
"spacegroup": 58
},
{
"id": "mp-677093",
"created_at": "2022-09-04T14:47:15.075959Z",
"structure_string": "Cr2 In4 S8\n1.0\n-3.748453 3.879068 5.354737\n3.748453 -3.879068 5.354737\n3.748453 3.879068 -5.354737\nCr In S\n2 4 8\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.616005 0.866005 0.750000 In\n0.383995 0.133995 0.250000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.228396 0.240365 0.511968 S\n0.228396 0.716428 0.988032 S\n0.213014 0.254438 0.958577 S\n0.795861 0.254438 0.541423 S\n0.204139 0.745562 0.458577 S\n0.786986 0.745562 0.041423 S\n0.771604 0.283572 0.011968 S\n0.771604 0.759635 0.488032 S\n",
"nsites": 14,
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"elements": [
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"In",
"S"
],
"chemical_system": "Cr-In-S",
"density": 4.370901726222723,
"density_atomic": 0.04495214671562498,
"volume": 311.44230082194764,
"volume_molar": 13.396781244057372,
"formula_full": "Cr2 In4 S8",
"formula_reduced": "Cr(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -75.10393529,
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"spacegroup": 74
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{
"id": "mp-699146",
"created_at": "2022-09-04T14:47:15.080025Z",
"structure_string": "Mg6 Al2 Fe2 Si6 O24\n1.0\n5.029414 0.000000 0.000000\n0.000000 4.858278 0.000000\n0.000000 0.004881 14.090010\nMg Al Fe Si O\n6 2 2 6 24\ndirect\n0.052066 0.240719 0.243457 Mg\n0.054279 0.237248 0.756610 Mg\n0.554279 0.762752 0.243390 Mg\n0.552066 0.759281 0.756543 Mg\n0.436358 0.736693 0.999458 Mg\n0.936358 0.263307 0.000542 Mg\n0.506069 0.242681 0.629474 Al\n0.006069 0.757319 0.370526 Al\n0.441436 0.729313 0.499782 Fe\n0.941436 0.270687 0.500218 Fe\n0.493190 0.251818 0.876196 Si\n0.493389 0.250989 0.123327 Si\n0.508031 0.240406 0.371364 Si\n0.993190 0.748182 0.123804 Si\n0.008031 0.759594 0.628636 Si\n0.993389 0.749011 0.876673 Si\n0.527719 0.146827 0.999377 O\n0.551459 0.128931 0.496890 O\n0.812847 0.078881 0.346554 O\n0.788457 0.054055 0.149682 O\n0.790091 0.049902 0.849638 O\n0.827791 0.059679 0.652268 O\n0.327791 0.940321 0.347732 O\n0.290091 0.950098 0.150362 O\n0.312847 0.921119 0.653446 O\n0.288457 0.945945 0.850318 O\n0.027719 0.853173 0.000623 O\n0.051459 0.871069 0.503110 O\n0.957843 0.646929 0.243818 O\n0.957949 0.643483 0.751186 O\n0.696013 0.553804 0.903002 O\n0.692689 0.552978 0.096184 O\n0.697873 0.545952 0.406128 O\n0.714458 0.564720 0.593242 O\n0.192689 0.447022 0.903816 O\n0.196013 0.446196 0.096998 O\n0.197873 0.454048 0.593872 O\n0.214458 0.435280 0.406758 O\n0.457949 0.356517 0.248814 O\n0.457843 0.353071 0.756182 O\n",
"nsites": 40,
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"formula_full": "Mg6 Al2 Fe2 Si6 O24",
"formula_reduced": "Mg3AlFe(SiO4)3",
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"energy": -300.82749768,
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"spacegroup": 4
},
{
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{
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"structure_string": "Cd5 N2 O16\n1.0\n3.780965 9.080836 0.000000\n-3.780965 9.080836 0.000000\n0.000000 0.258127 5.714584\nCd N O\n5 2 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.774860 0.225140 0.500000 Cd\n0.225140 0.774860 0.500000 Cd\n0.373122 0.373122 0.031297 Cd\n0.626878 0.626878 0.968703 Cd\n0.761230 0.761230 0.754136 N\n0.238770 0.238770 0.245864 N\n0.579156 0.579156 0.534283 O\n0.420844 0.420844 0.465717 O\n0.644727 0.299520 0.920622 O\n0.299520 0.644727 0.920622 O\n0.355273 0.700480 0.079378 O\n0.700480 0.355273 0.079378 O\n0.051620 0.051620 0.675541 O\n0.948380 0.948380 0.324459 O\n0.871858 0.580071 0.801366 O\n0.580071 0.871858 0.801366 O\n0.128142 0.419929 0.198634 O\n0.419929 0.128142 0.198634 O\n0.824707 0.824707 0.671354 O\n0.175293 0.175293 0.328646 O\n0.362358 0.362358 0.613491 O\n0.637642 0.637642 0.386509 O\n",
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{
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"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.858927 2.307539 2.321695\n2.485553 -4.910872 7.361944\n4.980791 2.420374 2.430164\nCa Mn Cd O\n1 9 1 10\ndirect\n0.156704 0.799504 0.004131 Ca\n0.493890 0.380074 0.329184 Mn\n0.969211 0.092638 0.982417 Mn\n0.516884 0.004887 0.436002 Mn\n0.968676 0.507387 0.278799 Mn\n0.022101 0.171286 0.464772 Mn\n0.493446 0.219488 0.906462 Mn\n0.519438 0.594651 0.646862 Mn\n0.027383 0.427694 0.843724 Mn\n0.916047 0.798789 0.428057 Mn\n0.617274 0.804074 0.960165 Cd\n0.768830 0.051658 0.229826 O\n0.711676 0.410927 0.019182 O\n0.707320 0.184596 0.626110 O\n0.769964 0.545707 0.487877 O\n0.239811 0.206589 0.203711 O\n0.260849 0.801471 0.416234 O\n0.779750 0.799318 0.683628 O\n0.217323 0.049258 0.830457 O\n0.244576 0.396164 0.614104 O\n0.217895 0.550716 0.084487 O\n",
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{
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"structure_string": "Li4 Mn2 Ni2 O8\n1.0\n-2.998959 -2.821667 4.114229\n2.878596 -3.009657 4.150429\n-2.828838 3.056459 4.150419\nLi Mn Ni O\n4 2 2 8\ndirect\n0.000000 0.000000 0.499998 Li\n0.500000 0.500001 0.999998 Li\n0.500000 0.500001 0.499998 Li\n0.000000 0.500001 0.499998 Li\n0.499978 0.000009 0.000045 Mn\n0.000022 0.999980 0.999981 Mn\n0.499998 0.000001 0.499999 Ni\n0.000000 0.500001 0.999997 Ni\n0.005018 0.231542 0.768305 O\n0.494973 0.231701 0.768460 O\n0.505024 0.768302 0.231535 O\n0.994984 0.768458 0.231692 O\n0.026242 0.223235 0.224361 O\n0.473755 0.775636 0.776768 O\n0.526244 0.224365 0.223230 O\n0.973761 0.776764 0.775634 O\n",
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}