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{
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"results": [
{
"id": "mp-1209020",
"created_at": "2022-09-04T14:39:17.204982Z",
"structure_string": "Sr4 Ca4 Ga2 Cu6 O18\n1.0\n-2.694139 2.739426 14.925613\n2.694139 -2.739426 14.925613\n2.694139 2.739426 -14.925613\nSr Ca Ga Cu O\n4 4 2 6 18\ndirect\n0.687232 0.188976 0.530992 Sr\n0.312768 0.843760 0.501744 Sr\n0.157985 0.688976 0.501744 Sr\n0.842015 0.343760 0.530992 Sr\n0.554619 0.066979 0.509578 Ca\n0.445381 0.954960 0.512360 Ca\n0.057400 0.566979 0.512360 Ca\n0.942600 0.454960 0.509578 Ca\n0.320827 0.311255 0.132082 Ga\n0.679173 0.811255 0.990428 Ga\n0.000000 0.009693 0.009693 Cu\n0.500000 0.509693 0.009693 Cu\n0.114052 0.126032 0.012439 Cu\n0.885948 0.898387 0.011980 Cu\n0.613593 0.626032 0.011980 Cu\n0.386407 0.398387 0.012439 Cu\n0.736125 0.687364 0.037802 O\n0.263875 0.301678 0.951240 O\n0.149562 0.187364 0.951240 O\n0.850438 0.801678 0.037802 O\n0.854024 0.869723 0.512933 O\n0.145976 0.658909 0.015699 O\n0.856790 0.369723 0.015699 O\n0.143210 0.158909 0.512933 O\n0.250227 0.259687 0.508260 O\n0.749773 0.258033 0.009460 O\n0.251427 0.759687 0.009460 O\n0.748573 0.758033 0.508260 O\n0.364583 0.662504 0.527087 O\n0.635417 0.162504 0.297921 O\n0.360136 0.370041 0.513155 O\n0.639864 0.153019 0.009905 O\n0.356886 0.870041 0.009905 O\n0.643114 0.653019 0.513155 O\n",
"nsites": 34,
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"elements": [
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"Ca",
"Ga",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Ga-O-Sr",
"density": 4.972648998927004,
"density_atomic": 0.07716265757344483,
"volume": 440.62764385270395,
"volume_molar": 7.804475570670975,
"formula_full": "Sr4 Ca4 Ga2 Cu6 O18",
"formula_reduced": "Sr2Ca2Ga(CuO3)3",
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"energy": -210.9246812,
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"updated_at": "2021-11-28T01:34:44.464000Z",
"spacegroup": 46
},
{
"id": "mp-1177305",
"created_at": "2022-09-04T14:39:17.219010Z",
"structure_string": "Li8 Ti7 Fe9 P24 O96\n1.0\n8.687769 -0.000798 -0.000226\n-0.000784 8.826919 0.002644\n-0.000628 0.007233 24.377472\nLi Ti Fe P O\n8 7 9 24 96\ndirect\n0.032527 0.470078 0.214686 Li\n0.033076 0.030155 0.714199 Li\n0.467762 0.529775 0.714476 Li\n0.467550 0.970183 0.214636 Li\n0.532310 0.470134 0.285445 Li\n0.532488 0.030595 0.785003 Li\n0.967493 0.970427 0.285583 Li\n0.966493 0.531293 0.785445 Li\n0.001030 0.221280 0.066887 Ti\n0.001497 0.279206 0.566203 Ti\n0.499776 0.720521 0.066763 Ti\n0.498735 0.779234 0.566222 Ti\n0.501370 0.220861 0.433812 Ti\n0.500009 0.278974 0.933373 Ti\n0.998670 0.720963 0.433730 Ti\n0.000233 0.288417 0.319192 Fe\n0.999724 0.211464 0.818908 Fe\n0.499356 0.711903 0.818882 Fe\n0.499736 0.788422 0.319233 Fe\n0.500393 0.288389 0.180925 Fe\n0.500354 0.211857 0.680740 Fe\n0.999454 0.780618 0.932835 Fe\n0.999151 0.788675 0.181400 Fe\n0.000201 0.711801 0.680212 Fe\n0.142318 0.145843 0.198620 P\n0.142221 0.354508 0.698442 P\n0.150094 0.869486 0.054434 P\n0.150141 0.630216 0.553538 P\n0.213693 0.500120 0.877490 P\n0.214284 0.999034 0.377160 P\n0.285695 0.499052 0.377138 P\n0.287546 0.000172 0.877032 P\n0.349872 0.369880 0.053947 P\n0.350309 0.130317 0.553750 P\n0.357653 0.645613 0.198538 P\n0.357884 0.854109 0.698306 P\n0.642129 0.145736 0.301617 P\n0.642194 0.354389 0.801521 P\n0.649580 0.630183 0.946360 P\n0.649747 0.869591 0.446136 P\n0.714175 0.500720 0.622558 P\n0.714229 0.999331 0.122808 P\n0.786001 0.499191 0.122873 P\n0.785648 0.000969 0.622618 P\n0.850288 0.369575 0.446133 P\n0.850410 0.130701 0.946557 P\n0.857660 0.645629 0.301681 P\n0.857274 0.854359 0.800634 P\n0.071320 0.770699 0.010989 O\n0.072015 0.726525 0.508560 O\n0.081872 0.514247 0.713589 O\n0.081809 0.986325 0.213947 O\n0.080961 0.263817 0.240435 O\n0.081143 0.236601 0.740533 O\n0.083202 0.198738 0.141908 O\n0.083041 0.301428 0.641787 O\n0.098938 0.821408 0.111637 O\n0.096149 0.682146 0.609896 O\n0.101919 0.086214 0.339423 O\n0.101437 0.414502 0.839134 O\n0.114218 0.039084 0.046212 O\n0.113917 0.461034 0.545526 O\n0.115210 0.903877 0.417035 O\n0.117136 0.590630 0.918874 O\n0.174079 0.348083 0.048516 O\n0.174307 0.152503 0.548329 O\n0.179475 0.856988 0.700265 O\n0.179285 0.642833 0.200514 O\n0.181377 0.604307 0.410685 O\n0.185985 0.895711 0.911266 O\n0.192041 0.392409 0.340540 O\n0.190636 0.106640 0.840869 O\n0.307918 0.892463 0.340596 O\n0.307487 0.608105 0.840980 O\n0.318641 0.104277 0.410763 O\n0.319238 0.392408 0.909670 O\n0.320655 0.142907 0.200356 O\n0.320668 0.357257 0.700281 O\n0.326304 0.848295 0.048334 O\n0.326018 0.652295 0.547960 O\n0.384617 0.403671 0.416984 O\n0.388287 0.095931 0.916375 O\n0.386326 0.539259 0.045883 O\n0.386087 0.961124 0.545608 O\n0.398100 0.586182 0.339380 O\n0.399412 0.914830 0.838577 O\n0.404585 0.318105 0.110184 O\n0.404682 0.182195 0.610114 O\n0.416808 0.698585 0.141881 O\n0.416778 0.801264 0.641606 O\n0.419021 0.763533 0.240448 O\n0.419167 0.736126 0.740292 O\n0.418187 0.013977 0.713431 O\n0.417849 0.485851 0.213679 O\n0.426937 0.273575 0.008689 O\n0.428118 0.226581 0.508679 O\n0.571909 0.773459 0.491273 O\n0.571430 0.727259 0.991360 O\n0.581949 0.514270 0.786420 O\n0.582064 0.985935 0.286404 O\n0.580721 0.263485 0.259609 O\n0.580742 0.236862 0.759483 O\n0.583313 0.198536 0.358238 O\n0.583870 0.301261 0.858245 O\n0.593885 0.682203 0.889995 O\n0.595485 0.817916 0.389892 O\n0.601928 0.086114 0.160687 O\n0.601994 0.413842 0.660536 O\n0.613900 0.038766 0.454316 O\n0.608584 0.461765 0.954272 O\n0.614963 0.596097 0.582734 O\n0.614526 0.904237 0.082912 O\n0.674423 0.347511 0.451657 O\n0.675218 0.157114 0.952377 O\n0.679324 0.642901 0.299644 O\n0.678559 0.857095 0.799001 O\n0.681682 0.604611 0.089257 O\n0.681283 0.895637 0.589152 O\n0.692204 0.392451 0.159448 O\n0.692098 0.107936 0.659424 O\n0.808485 0.607796 0.659069 O\n0.807782 0.891748 0.159231 O\n0.818333 0.104553 0.089172 O\n0.818598 0.395501 0.589068 O\n0.820532 0.143085 0.299662 O\n0.820755 0.357219 0.799748 O\n0.824335 0.646666 0.952804 O\n0.825599 0.847533 0.451671 O\n0.884430 0.096694 0.582727 O\n0.884888 0.404076 0.082915 O\n0.886121 0.538759 0.454304 O\n0.881015 0.961825 0.955460 O\n0.898743 0.586180 0.160557 O\n0.898641 0.914217 0.660295 O\n0.904945 0.180982 0.889899 O\n0.904585 0.317991 0.389901 O\n0.916551 0.698427 0.358296 O\n0.916129 0.798452 0.856509 O\n0.919064 0.763738 0.259767 O\n0.916831 0.737289 0.758025 O\n0.917946 0.486062 0.286406 O\n0.917028 0.014567 0.785723 O\n0.928175 0.273419 0.491261 O\n0.930638 0.226456 0.991297 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.8180371160858,
"density_atomic": 0.07702939059680872,
"volume": 1869.4163212809558,
"volume_molar": 7.817977934580068,
"formula_full": "Li8 Ti7 Fe9 P24 O96",
"formula_reduced": "Li8Ti7Fe9(PO4)24",
"formula_anonymous": "A7B8C9D24E96",
"energy": -1124.78228759,
"energy_per_atom": -7.810988108263889,
"energy_above_hull": null,
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"energy_uncorrected": -1038.52628759,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:37.705000Z",
"spacegroup": 1
},
{
"id": "mp-35612",
"created_at": "2022-09-04T14:39:17.280413Z",
"structure_string": "Pu1 O1 F1\n1.0\n0.000000 2.808908 2.808908\n2.808908 0.000000 2.808908\n2.808908 2.808908 0.000000\nPu O F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 F\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Pu",
"O",
"F"
],
"chemical_system": "F-O-Pu",
"density": 10.452191076373326,
"density_atomic": 0.06768286188508066,
"volume": 44.324366855138706,
"volume_molar": 8.897585876650794,
"formula_full": "Pu1 O1 F1",
"formula_reduced": "PuOF",
"formula_anonymous": "ABC",
"energy": -32.09667386,
"energy_per_atom": -10.698891286666667,
"energy_above_hull": null,
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"energy_uncorrected": -30.94767386,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:42.930000Z",
"spacegroup": 216
},
{
"id": "mp-1190187",
"created_at": "2022-09-04T14:39:17.286323Z",
"structure_string": "Nd4 Ni14\n1.0\n-2.517375 -4.360221 0.000000\n-5.034749 0.000000 0.000000\n-2.517375 -1.453407 -12.203969\nNd Ni\n4 14\ndirect\n0.949524 0.949524 0.151429 Nd\n0.050476 0.050476 0.848571 Nd\n0.852523 0.852523 0.442432 Nd\n0.147477 0.147477 0.557568 Nd\n0.500000 0.500000 0.500000 Ni\n0.721574 0.721574 0.835279 Ni\n0.278426 0.278426 0.164721 Ni\n0.611958 0.611958 0.164126 Ni\n0.388042 0.388042 0.835874 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.391455 0.391455 0.325771 Ni\n0.891318 0.391455 0.325771 Ni\n0.391455 0.891318 0.325771 Ni\n0.608545 0.608545 0.674229 Ni\n0.108682 0.608545 0.674229 Ni\n0.608545 0.108682 0.674229 Ni\n",
"nsites": 18,
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"elements": [
"Nd",
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],
"chemical_system": "Nd-Ni",
"density": 8.669193041784718,
"density_atomic": 0.06718697418065149,
"volume": 267.909073440364,
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"formula_full": "Nd4 Ni14",
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"energy": -105.52231993,
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"updated_at": "2021-11-28T01:34:43.038000Z",
"spacegroup": 166
},
{
"id": "mp-8923",
"created_at": "2022-09-04T14:39:17.298389Z",
"structure_string": "Sr4 Li2 Fe4 N6\n1.0\n5.628609 3.269544 0.000000\n-5.628609 3.269544 0.000000\n0.000000 0.250487 6.546121\nSr Li Fe N\n4 2 4 6\ndirect\n0.822709 0.681959 0.900685 Sr\n0.318041 0.177291 0.599315 Sr\n0.177291 0.318041 0.099315 Sr\n0.681959 0.822709 0.400685 Sr\n0.807224 0.192776 0.750000 Li\n0.192776 0.807224 0.250000 Li\n0.571341 0.164394 0.103112 Fe\n0.428659 0.835606 0.896888 Fe\n0.835606 0.428659 0.396888 Fe\n0.164394 0.571341 0.603112 Fe\n0.410389 0.589611 0.750000 N\n0.589611 0.410389 0.250000 N\n0.999844 0.719082 0.515903 N\n0.719082 0.999844 0.015903 N\n0.000156 0.280918 0.484097 N\n0.280918 0.000156 0.984097 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Li-N-Sr",
"density": 4.629939311654192,
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"volume": 240.93633031832104,
"volume_molar": 9.068453096092405,
"formula_full": "Sr4 Li2 Fe4 N6",
"formula_reduced": "Sr2LiFe2N3",
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"energy": -105.12947308,
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"updated_at": "2021-11-28T01:34:26.148000Z",
"spacegroup": 15
},
{
"id": "mp-1204068",
"created_at": "2022-09-04T14:39:17.132069Z",
"structure_string": "Yb12 In4 S24\n1.0\n3.877995 0.000000 0.000000\n0.000000 14.380869 0.000000\n0.000000 0.000000 16.138457\nYb In S\n12 4 24\ndirect\n0.253169 0.993588 0.782225 Yb\n0.253169 0.006412 0.217775 Yb\n0.746831 0.506412 0.282225 Yb\n0.746831 0.493588 0.717775 Yb\n0.235215 0.233846 0.621270 Yb\n0.235215 0.766154 0.378730 Yb\n0.764785 0.266154 0.121270 Yb\n0.764785 0.733846 0.878730 Yb\n0.754701 0.324209 0.872326 Yb\n0.754701 0.675791 0.127674 Yb\n0.245299 0.175791 0.372326 Yb\n0.245299 0.824209 0.627674 Yb\n0.754393 0.000000 0.500000 In\n0.245607 0.500000 0.000000 In\n0.282826 0.500000 0.500000 In\n0.717174 0.000000 0.000000 In\n0.780026 0.400047 0.563114 S\n0.780026 0.599953 0.436886 S\n0.219974 0.099953 0.063114 S\n0.219974 0.900047 0.936886 S\n0.261999 0.314525 0.000597 S\n0.261999 0.685475 0.999403 S\n0.738001 0.185475 0.500597 S\n0.738001 0.814525 0.499403 S\n0.822507 0.132146 0.862396 S\n0.822507 0.867854 0.137604 S\n0.177493 0.367854 0.362396 S\n0.177493 0.632146 0.637604 S\n0.745298 0.132256 0.734812 S\n0.745298 0.867744 0.265188 S\n0.254702 0.367744 0.234812 S\n0.254702 0.632256 0.765188 S\n0.251087 0.360969 0.753460 S\n0.251087 0.639031 0.246540 S\n0.748913 0.139031 0.253460 S\n0.748913 0.860969 0.746540 S\n0.249893 0.018943 0.608309 S\n0.249893 0.981057 0.391691 S\n0.750107 0.481057 0.108309 S\n0.750107 0.518943 0.891691 S\n",
"nsites": 40,
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"elements": [
"Yb",
"In",
"S"
],
"chemical_system": "In-S-Yb",
"density": 6.0982773668585075,
"density_atomic": 0.0444432292133818,
"volume": 900.0246091018978,
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"formula_full": "Yb12 In4 S24",
"formula_reduced": "Yb3InS6",
"formula_anonymous": "AB3C6",
"energy": -192.56779489,
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"updated_at": "2021-11-28T01:34:41.407000Z",
"spacegroup": 18
},
{
"id": "mp-1183119",
"created_at": "2022-09-04T14:39:17.134192Z",
"structure_string": "Ac6 Br2\n1.0\n3.970873 -6.877754 0.000000\n3.970873 6.877754 0.000000\n0.000000 0.000000 5.857292\nAc Br\n6 2\ndirect\n0.170874 0.341747 0.250000 Ac\n0.658253 0.829126 0.250000 Ac\n0.170874 0.829126 0.250000 Ac\n0.829126 0.658253 0.750000 Ac\n0.341747 0.170874 0.750000 Ac\n0.829126 0.170874 0.750000 Ac\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
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"elements": [
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],
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"volume": 319.9333446819538,
"volume_molar": 24.083545443654046,
"formula_full": "Ac6 Br2",
"formula_reduced": "Ac3Br",
"formula_anonymous": "AB3",
"energy": -30.00682418,
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"updated_at": "2021-11-28T01:34:34.813000Z",
"spacegroup": 194
},
{
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{
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{
"id": "mp-1176037",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.015872 0.000000 0.000000\n-0.537682 5.958739 0.000000\n-0.273937 -0.199998 16.048060\nLi Mn Co O\n9 2 5 16\ndirect\n0.999799 0.500194 0.000079 Li\n0.499971 0.750118 0.124741 Li\n0.998804 0.999997 0.250699 Li\n0.500387 0.251920 0.873899 Li\n0.000981 0.000149 0.749470 Li\n0.502034 0.755103 0.623342 Li\n0.000664 0.499533 0.499812 Li\n0.497265 0.243591 0.378067 Li\n0.000172 0.000880 0.500402 Li\n0.999749 0.999383 0.999365 Mn\n0.998853 0.499947 0.251501 Mn\n0.500257 0.250403 0.125179 Co\n0.495459 0.762427 0.380716 Co\n0.502063 0.240353 0.620554 Co\n0.998407 0.500778 0.748427 Co\n0.501505 0.746776 0.873740 Co\n0.522100 0.755640 0.993851 O\n0.023472 0.011607 0.121463 O\n0.521453 0.257459 0.244414 O\n0.023731 0.510450 0.868093 O\n0.523037 0.264226 0.740255 O\n0.021836 0.018788 0.625587 O\n0.505007 0.746609 0.488626 O\n0.023265 0.512092 0.371916 O\n0.476521 0.243725 0.005331 O\n0.976301 0.489440 0.129323 O\n0.479624 0.742813 0.259672 O\n0.975859 0.987761 0.877511 O\n0.477387 0.734713 0.755387 O\n0.977199 0.486444 0.630737 O\n0.496611 0.254664 0.512461 O\n0.980228 0.982018 0.375379 O\n",
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}