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{
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"results": [
{
"id": "mp-1192901",
"created_at": "2022-09-04T14:46:38.473857Z",
"structure_string": "Zn2 B2 P4 Pb2 O18\n1.0\n5.330815 0.000000 0.000000\n0.274882 7.993908 0.000000\n1.516667 0.048126 8.158506\nZn B P Pb O\n2 2 4 2 18\ndirect\n0.722909 0.804293 0.203037 Zn\n0.277091 0.195707 0.796963 Zn\n0.885169 0.746912 0.543723 B\n0.114831 0.253088 0.456277 B\n0.800424 0.432759 0.699961 P\n0.199576 0.567241 0.300039 P\n0.769932 0.937681 0.819918 P\n0.230068 0.062319 0.180082 P\n0.270916 0.696945 0.909673 Pb\n0.729084 0.303055 0.090327 Pb\n0.979752 0.563042 0.202543 O\n0.020248 0.436958 0.797457 O\n0.946921 0.875041 0.654745 O\n0.053079 0.124959 0.345255 O\n0.897858 0.093998 0.866842 O\n0.102142 0.906002 0.133158 O\n0.865999 0.317163 0.547477 O\n0.134001 0.682837 0.452523 O\n0.775985 0.788667 0.942793 O\n0.224015 0.211333 0.057207 O\n0.732034 0.612670 0.636449 O\n0.267966 0.387330 0.363551 O\n0.711682 0.821226 0.445546 O\n0.288318 0.178774 0.554454 O\n0.552758 0.379139 0.812291 O\n0.447242 0.620861 0.187709 O\n0.490314 0.971353 0.800155 O\n0.509686 0.028647 0.199845 O\n",
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"B",
"P",
"Pb",
"O"
],
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"volume": 347.66693916541874,
"volume_molar": 7.4774973044732445,
"formula_full": "Zn2 B2 P4 Pb2 O18",
"formula_reduced": "ZnBP2PbO9",
"formula_anonymous": "ABCD2E9",
"energy": -199.55456386,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.374000Z",
"spacegroup": 2
},
{
"id": "mp-1191130",
"created_at": "2022-09-04T14:46:52.907063Z",
"structure_string": "Gd4 Re4 B16\n1.0\n3.631745 0.000000 0.000000\n0.000000 5.994259 0.000000\n0.000000 0.000000 11.606240\nGd Re B\n4 4 16\ndirect\n0.000000 0.626093 0.349366 Gd\n0.000000 0.373907 0.650634 Gd\n0.000000 0.126093 0.150634 Gd\n0.000000 0.873907 0.849366 Gd\n0.000000 0.632335 0.086916 Re\n0.000000 0.367665 0.913084 Re\n0.000000 0.132335 0.413084 Re\n0.000000 0.867665 0.586916 Re\n0.500000 0.786633 0.184331 B\n0.500000 0.213367 0.815669 B\n0.500000 0.286633 0.315669 B\n0.500000 0.713367 0.684331 B\n0.500000 0.862922 0.031512 B\n0.500000 0.137078 0.968488 B\n0.500000 0.362922 0.468488 B\n0.500000 0.637078 0.531512 B\n0.500000 0.886557 0.453057 B\n0.500000 0.113443 0.546943 B\n0.500000 0.386557 0.046943 B\n0.500000 0.613443 0.953057 B\n0.500000 0.977454 0.308662 B\n0.500000 0.022546 0.691338 B\n0.500000 0.477454 0.191338 B\n0.500000 0.522546 0.808662 B\n",
"nsites": 24,
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"elements": [
"Gd",
"Re",
"B"
],
"chemical_system": "B-Gd-Re",
"density": 10.16580993704597,
"density_atomic": 0.09498802185893576,
"volume": 252.6634361924262,
"volume_molar": 6.339894906900288,
"formula_full": "Gd4 Re4 B16",
"formula_reduced": "GdReB4",
"formula_anonymous": "ABC4",
"energy": -226.64554629,
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"updated_at": "2021-11-28T01:37:39.156000Z",
"spacegroup": 55
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
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"elements": [
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"Mn",
"O"
],
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"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
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"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
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"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
"id": "mp-1209586",
"created_at": "2022-09-04T14:46:38.640824Z",
"structure_string": "Rb8 Fe8 P12 O48\n1.0\n10.099732 0.000000 0.000000\n0.000000 10.099732 0.000000\n0.000000 0.000000 10.099732\nRb Fe P O\n8 8 12 48\ndirect\n0.040998 0.040998 0.040998 Rb\n0.459002 0.959002 0.540998 Rb\n0.959002 0.540998 0.459002 Rb\n0.540998 0.459002 0.959002 Rb\n0.816586 0.816586 0.816586 Rb\n0.683414 0.183414 0.316586 Rb\n0.183414 0.316586 0.683414 Rb\n0.316586 0.683414 0.183414 Rb\n0.604849 0.604849 0.604849 Fe\n0.895151 0.395151 0.104849 Fe\n0.395151 0.104849 0.895151 Fe\n0.104849 0.895151 0.395151 Fe\n0.338381 0.338381 0.338381 Fe\n0.161619 0.661619 0.838381 Fe\n0.661619 0.838381 0.161619 Fe\n0.838381 0.161619 0.661619 Fe\n0.025294 0.208864 0.375337 P\n0.474706 0.791136 0.875337 P\n0.974706 0.708864 0.124663 P\n0.375337 0.025294 0.208864 P\n0.525294 0.291136 0.624663 P\n0.875337 0.474706 0.791136 P\n0.124663 0.974706 0.708864 P\n0.624663 0.525294 0.291136 P\n0.208864 0.375337 0.025294 P\n0.708864 0.124663 0.974706 P\n0.291136 0.624663 0.525294 P\n0.791136 0.875337 0.474706 P\n0.017062 0.062218 0.330119 O\n0.482938 0.937782 0.830119 O\n0.982938 0.562218 0.169881 O\n0.330119 0.017062 0.062218 O\n0.517062 0.437782 0.669881 O\n0.830119 0.482938 0.937782 O\n0.169881 0.982938 0.562218 O\n0.669881 0.517062 0.437782 O\n0.062218 0.330119 0.017062 O\n0.562218 0.169881 0.982938 O\n0.437782 0.669881 0.517062 O\n0.937782 0.830119 0.482938 O\n0.170606 0.249543 0.398646 O\n0.329394 0.750457 0.898646 O\n0.829394 0.749543 0.101354 O\n0.398646 0.170606 0.249543 O\n0.670606 0.250457 0.601354 O\n0.898646 0.329394 0.750457 O\n0.101354 0.829394 0.749543 O\n0.601354 0.670606 0.250457 O\n0.249543 0.398646 0.170606 O\n0.749543 0.101354 0.829394 O\n0.250457 0.601354 0.670606 O\n0.750457 0.898646 0.329394 O\n0.042904 0.797620 0.229202 O\n0.457096 0.202380 0.729202 O\n0.957096 0.297620 0.270798 O\n0.229202 0.042904 0.797620 O\n0.542904 0.702380 0.770798 O\n0.729202 0.457096 0.202380 O\n0.270798 0.957096 0.297620 O\n0.770798 0.542904 0.702380 O\n0.797620 0.229202 0.042904 O\n0.297620 0.270798 0.957096 O\n0.702380 0.770798 0.542904 O\n0.202380 0.729202 0.457096 O\n0.270799 0.493163 0.448095 O\n0.229201 0.506837 0.948095 O\n0.729201 0.993163 0.051905 O\n0.448095 0.270799 0.493163 O\n0.770799 0.006837 0.551905 O\n0.948095 0.229201 0.506837 O\n0.051905 0.729201 0.993163 O\n0.551905 0.770799 0.006837 O\n0.493163 0.448095 0.270799 O\n0.993163 0.051905 0.729201 O\n0.006837 0.551905 0.770799 O\n0.506837 0.948095 0.229201 O\n",
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],
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"volume": 1030.2189861362478,
"volume_molar": 8.16332072123286,
"formula_full": "Rb8 Fe8 P12 O48",
"formula_reduced": "Rb2Fe2(PO4)3",
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"energy": -548.6523,
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"spacegroup": 198
},
{
"id": "mp-1246702",
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"structure_string": "Ca10 Co4 N12\n1.0\n5.813736 -0.071845 -0.079697\n-3.257161 5.293780 0.000000\n-2.094212 -1.288528 12.267504\nCa Co N\n10 4 12\ndirect\n0.000000 0.368919 0.750000 Ca\n0.000000 0.631081 0.250000 Ca\n0.131353 0.805894 0.999692 Ca\n0.868647 0.674542 0.500308 Ca\n0.868647 0.194106 0.000308 Ca\n0.131353 0.325458 0.499692 Ca\n0.317744 0.052316 0.722684 Ca\n0.682256 0.734571 0.777316 Ca\n0.682256 0.947684 0.277316 Ca\n0.317744 0.265429 0.222684 Ca\n0.543406 0.885237 0.565848 Co\n0.456594 0.341832 0.934152 Co\n0.456594 0.114763 0.434152 Co\n0.543406 0.658168 0.065848 Co\n0.289520 0.676671 0.645199 N\n0.710480 0.387152 0.854801 N\n0.710480 0.323329 0.354801 N\n0.289520 0.612848 0.145199 N\n0.565551 0.229083 0.573309 N\n0.434449 0.663532 0.926691 N\n0.434449 0.770917 0.426691 N\n0.565551 0.336468 0.073309 N\n0.892716 0.984594 0.628806 N\n0.107284 0.091876 0.871194 N\n0.107284 0.015406 0.371194 N\n0.892716 0.908124 0.128806 N\n",
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"formula_full": "Ca10 Co4 N12",
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},
{
"id": "mp-567844",
"created_at": "2022-09-04T14:46:52.915886Z",
"structure_string": "Gd4 Fe4 I2\n1.0\n1.988905 -3.444885 0.000000\n1.988905 3.444885 0.000000\n0.000000 0.000000 17.345301\nGd Fe I\n4 4 2\ndirect\n0.000000 0.000000 0.394224 Gd\n0.000000 0.000000 0.105776 Gd\n0.000000 0.000000 0.605776 Gd\n0.000000 0.000000 0.894224 Gd\n0.666667 0.333333 0.994425 Fe\n0.333333 0.666667 0.494425 Fe\n0.666667 0.333333 0.505575 Fe\n0.333333 0.666667 0.005575 Fe\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
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"I"
],
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"volume": 237.68435947458678,
"volume_molar": 14.313686692064012,
"formula_full": "Gd4 Fe4 I2",
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"formula_anonymous": "AB2C2",
"energy": -98.90237189,
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