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{
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{
"id": "mp-866217",
"created_at": "2022-09-04T14:47:20.098469Z",
"structure_string": "Gd2 Zn1 Ru1\n1.0\n-0.000024 3.510024 3.510129\n3.509897 0.000114 3.509991\n3.509982 3.509971 0.000029\nGd Zn Ru\n2 1 1\ndirect\n0.500103 0.500112 0.500102 Gd\n0.999897 0.999896 0.999892 Gd\n0.750001 0.750000 0.750003 Zn\n0.250000 0.249993 0.250004 Ru\n",
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],
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"density": 9.234887329124245,
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"volume": 86.48556189693562,
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"formula_full": "Gd2 Zn1 Ru1",
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{
"id": "mp-28894",
"created_at": "2022-09-04T14:47:20.086385Z",
"structure_string": "Ba8 P12 Pd4\n1.0\n7.258568 0.000000 0.000000\n0.000000 6.547851 0.000000\n0.000000 0.342288 12.985697\nBa P Pd\n8 12 4\ndirect\n0.255319 0.621775 0.334924 Ba\n0.244681 0.621775 0.834924 Ba\n0.744681 0.378225 0.665076 Ba\n0.755319 0.378225 0.165076 Ba\n0.749115 0.836039 0.439040 Ba\n0.249115 0.163961 0.060960 Ba\n0.250885 0.163961 0.560960 Ba\n0.750885 0.836039 0.939040 Ba\n0.090254 0.686124 0.595097 P\n0.590254 0.313876 0.904903 P\n0.909746 0.313876 0.404903 P\n0.409746 0.686124 0.095097 P\n0.390695 0.682976 0.594360 P\n0.890695 0.317024 0.905640 P\n0.609305 0.317024 0.405640 P\n0.572733 0.903630 0.192166 P\n0.927267 0.903630 0.692166 P\n0.427267 0.096370 0.807834 P\n0.072733 0.096370 0.307834 P\n0.109305 0.682976 0.094360 P\n0.900783 0.883302 0.192642 Pd\n0.099217 0.116698 0.807358 Pd\n0.400783 0.116698 0.307358 Pd\n0.599217 0.883302 0.692642 Pd\n",
"nsites": 24,
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"elements": [
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"P",
"Pd"
],
"chemical_system": "Ba-P-Pd",
"density": 5.101150164623087,
"density_atomic": 0.038886265640886805,
"volume": 617.1844892908745,
"volume_molar": 15.486549455826495,
"formula_full": "Ba8 P12 Pd4",
"formula_reduced": "Ba2P3Pd",
"formula_anonymous": "AB2C3",
"energy": -122.95641807,
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"total_magnetization": 0.0070872,
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"updated_at": "2021-11-28T01:38:02.212000Z",
"spacegroup": 14
},
{
"id": "mp-39003",
"created_at": "2022-09-04T14:47:20.876252Z",
"structure_string": "Mg3 Al14 O24\n1.0\n2.869218 9.379547 0.000000\n-2.869218 9.379547 0.000000\n0.000000 3.378932 7.368171\nMg Al O\n3 14 24\ndirect\n0.419815 0.419815 0.456500 Mg\n0.085737 0.085737 0.794253 Mg\n0.913385 0.913385 0.211164 Mg\n0.329501 0.329501 0.164637 Al\n0.832862 0.832862 0.666416 Al\n0.004801 0.004801 0.500838 Al\n0.669057 0.165152 0.830957 Al\n0.501124 0.501124 0.003916 Al\n0.665131 0.665131 0.837771 Al\n0.752937 0.752937 0.126313 Al\n0.332001 0.841055 0.173735 Al\n0.165152 0.669057 0.830957 Al\n0.841055 0.332001 0.173735 Al\n0.004883 0.488888 0.488042 Al\n0.580964 0.580964 0.539177 Al\n0.488888 0.004883 0.488042 Al\n0.246386 0.246386 0.872330 Al\n0.326592 0.326592 0.402930 O\n0.135201 0.692216 0.603496 O\n0.978218 0.519856 0.749599 O\n0.819652 0.819652 0.451098 O\n0.990569 0.990569 0.749334 O\n0.837362 0.837362 0.906732 O\n0.519856 0.978218 0.749599 O\n0.692216 0.135201 0.603496 O\n0.638339 0.198231 0.060119 O\n0.803232 0.365314 0.932522 O\n0.336363 0.336363 0.912536 O\n0.494820 0.494820 0.758600 O\n0.511154 0.511154 0.223953 O\n0.665083 0.665083 0.085110 O\n0.198231 0.638339 0.060119 O\n0.365314 0.803232 0.932522 O\n0.326777 0.822719 0.417364 O\n0.513370 0.007238 0.246198 O\n0.009815 0.009815 0.258468 O\n0.159900 0.159900 0.074762 O\n0.180237 0.180237 0.578137 O\n0.822719 0.326777 0.417364 O\n0.007238 0.513370 0.246198 O\n0.668646 0.668646 0.587435 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.4947354294263753,
"density_atomic": 0.10338291037620173,
"volume": 396.5839213735079,
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"formula_full": "Mg3 Al14 O24",
"formula_reduced": "Mg3Al14O24",
"formula_anonymous": "A3B14C24",
"energy": -314.7831832,
"energy_per_atom": -7.677638614634146,
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"total_magnetization": 4.2e-06,
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"updated_at": "2021-11-28T01:38:02.181000Z",
"spacegroup": 8
},
{
"id": "mp-1022085",
"created_at": "2022-09-04T14:47:20.888798Z",
"structure_string": "Mg12 Cu2 B2\n1.0\n4.488917 0.000000 0.000000\n0.000000 6.402117 0.000000\n0.000000 0.000000 10.176511\nMg Cu B\n12 2 2\ndirect\n0.500000 0.253493 0.596334 Mg\n0.500000 0.746507 0.596334 Mg\n0.000000 0.242421 0.406900 Mg\n0.000000 0.757579 0.406900 Mg\n0.000000 0.000000 0.673722 Mg\n0.000000 0.000000 0.173195 Mg\n0.500000 0.753493 0.096334 Mg\n0.500000 0.246507 0.096334 Mg\n0.000000 0.742421 0.906900 Mg\n0.000000 0.257579 0.906900 Mg\n0.000000 0.500000 0.173722 Mg\n0.000000 0.500000 0.673195 Mg\n0.500000 0.000000 0.837709 Cu\n0.500000 0.500000 0.337709 Cu\n0.500000 0.000000 0.308912 B\n0.500000 0.500000 0.808912 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"B"
],
"chemical_system": "B-Cu-Mg",
"density": 2.500383814763607,
"density_atomic": 0.05470863690130958,
"volume": 292.45839242646167,
"volume_molar": 11.00766003522169,
"formula_full": "Mg12 Cu2 B2",
"formula_reduced": "Mg6CuB",
"formula_anonymous": "ABC6",
"energy": -35.30465859,
"energy_per_atom": -2.206541161875,
"energy_above_hull": null,
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"energy_uncorrected": -35.30465859,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.906000Z",
"spacegroup": 38
},
{
"id": "mp-30600",
"created_at": "2022-09-04T14:47:20.928517Z",
"structure_string": "Tm1 Cu5\n1.0\n0.000000 3.487910 3.487910\n3.487910 0.000000 3.487910\n3.487910 3.487910 0.000000\nTm Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Cu\n0.624014 0.624014 0.624014 Cu\n0.127958 0.624014 0.624014 Cu\n0.624014 0.127958 0.624014 Cu\n0.624014 0.624014 0.127958 Cu\n",
"nsites": 6,
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"elements": [
"Tm",
"Cu"
],
"chemical_system": "Cu-Tm",
"density": 9.522537688501002,
"density_atomic": 0.07070098173733667,
"volume": 84.86445099575532,
"volume_molar": 8.517761156942678,
"formula_full": "Tm1 Cu5",
"formula_reduced": "TmCu5",
"formula_anonymous": "AB5",
"energy": -26.165659580000003,
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"updated_at": "2021-11-28T01:38:06.829000Z",
"spacegroup": 216
},
{
"id": "mp-1099913",
"created_at": "2022-09-04T14:47:20.931670Z",
"structure_string": "K20 Na12 Nb24 W8 O80\n1.0\n-0.023589 0.001120 11.580406\n11.747419 -0.031093 -0.023740\n-5.904297 15.699427 -5.777497\nK Na Nb W O\n20 12 24 8 80\ndirect\n0.301588 0.064870 0.115841 K\n0.305172 0.563433 0.106914 K\n0.798703 0.061536 0.106402 K\n0.811454 0.563788 0.117148 K\n0.814229 0.570482 0.619781 K\n0.204111 0.932425 0.390861 K\n0.194472 0.930287 0.880127 K\n0.696366 0.438598 0.388167 K\n0.687471 0.425683 0.882446 K\n0.695588 0.930311 0.384649 K\n0.692203 0.919524 0.876123 K\n0.050188 0.291709 0.108245 K\n0.063047 0.793872 0.112189 K\n0.554604 0.301932 0.115930 K\n0.561275 0.798135 0.116681 K\n0.436338 0.199065 0.385041 K\n0.454363 0.712266 0.398121 K\n0.447525 0.706121 0.887566 K\n0.949710 0.697372 0.385868 K\n0.941347 0.698716 0.879743 K\n0.298606 0.076953 0.604125 Na\n0.303240 0.569362 0.604682 Na\n0.801081 0.069427 0.599991 Na\n0.203696 0.439200 0.405735 Na\n0.196416 0.426613 0.895520 Na\n0.045365 0.278222 0.604182 Na\n0.059982 0.791930 0.608628 Na\n0.551574 0.283536 0.598823 Na\n0.557160 0.791832 0.609346 Na\n0.438359 0.215573 0.894439 Na\n0.956672 0.220485 0.407006 Na\n0.947046 0.216136 0.896411 Na\n0.007029 0.000042 0.502761 Nb\n0.009167 0.503114 0.505257 Nb\n0.507036 0.503041 0.503668 Nb\n0.255356 0.254358 0.503937 Nb\n0.259378 0.752635 0.505778 Nb\n0.746972 0.245306 0.995993 Nb\n0.756466 0.247791 0.499813 Nb\n0.758653 0.752183 0.504255 Nb\n0.092721 0.088329 0.253492 Nb\n0.085106 0.085380 0.746326 Nb\n0.148519 0.582195 0.253218 Nb\n0.135753 0.568274 0.748726 Nb\n0.615487 0.098506 0.249736 Nb\n0.583262 0.080766 0.746378 Nb\n0.606426 0.594594 0.250548 Nb\n0.596159 0.568670 0.743581 Nb\n0.342738 0.423492 0.253994 Nb\n0.333763 0.420070 0.746332 Nb\n0.363557 0.889403 0.251890 Nb\n0.371912 0.926983 0.745517 Nb\n0.877761 0.402746 0.252517 Nb\n0.858625 0.396985 0.745656 Nb\n0.892795 0.931649 0.253465 Nb\n0.876676 0.934279 0.747561 Nb\n0.998470 0.995932 0.995776 W\n0.000990 0.495637 0.996306 W\n0.499794 0.998246 0.995798 W\n0.508956 0.004904 0.509230 W\n0.498423 0.497598 0.995482 W\n0.247746 0.246672 0.996416 W\n0.251236 0.746545 0.994982 W\n0.753042 0.745633 0.998765 W\n0.124360 0.124912 0.499253 O\n0.118151 0.119988 0.990428 O\n0.133455 0.623912 0.501113 O\n0.119507 0.611912 0.980720 O\n0.634757 0.132183 0.501163 O\n0.621591 0.122073 0.989510 O\n0.632223 0.628513 0.504243 O\n0.625936 0.619096 0.995708 O\n0.123415 0.370865 0.996830 O\n0.135155 0.380261 0.511209 O\n0.127249 0.875244 0.002099 O\n0.137004 0.880253 0.513901 O\n0.625597 0.367245 0.998603 O\n0.632505 0.380432 0.510471 O\n0.629603 0.875700 0.002919 O\n0.649716 0.881432 0.522159 O\n0.372090 0.132083 0.500560 O\n0.372429 0.120816 0.988368 O\n0.380953 0.620664 0.501984 O\n0.369865 0.616625 0.986411 O\n0.877631 0.121442 0.491201 O\n0.866840 0.119318 0.986374 O\n0.885452 0.626795 0.502713 O\n0.874088 0.616908 0.992839 O\n0.373968 0.372228 0.995862 O\n0.380866 0.381297 0.509985 O\n0.379743 0.878402 0.005116 O\n0.384784 0.879132 0.520130 O\n0.873050 0.368483 0.000189 O\n0.889354 0.377901 0.512758 O\n0.875905 0.872665 0.998731 O\n0.886679 0.879076 0.506489 O\n0.051769 0.073234 0.136076 O\n0.061817 0.090870 0.635226 O\n0.081314 0.568702 0.134832 O\n0.091725 0.591431 0.642070 O\n0.569267 0.081326 0.131749 O\n0.567279 0.108078 0.644749 O\n0.566484 0.567386 0.131364 O\n0.577267 0.590560 0.639030 O\n0.439306 0.427148 0.367653 O\n0.428502 0.421906 0.857034 O\n0.444615 0.921113 0.371552 O\n0.436563 0.915690 0.854841 O\n0.944383 0.417273 0.372144 O\n0.925246 0.401501 0.860363 O\n0.950187 0.912487 0.361953 O\n0.937972 0.915406 0.854986 O\n0.309739 0.315411 0.137888 O\n0.315617 0.302417 0.636822 O\n0.317918 0.802019 0.130705 O\n0.336814 0.790503 0.643917 O\n0.817441 0.299354 0.129998 O\n0.836642 0.286388 0.634140 O\n0.836878 0.810311 0.141099 O\n0.854289 0.804885 0.645200 O\n0.178771 0.202358 0.369525 O\n0.177356 0.190536 0.858970 O\n0.201544 0.691168 0.373337 O\n0.195038 0.695291 0.855793 O\n0.692886 0.202233 0.370435 O\n0.674765 0.185611 0.860150 O\n0.689501 0.689613 0.375616 O\n0.679402 0.675363 0.859099 O\n0.464812 0.037319 0.251507 O\n0.410703 0.095562 0.747438 O\n0.447708 0.560577 0.254205 O\n0.424143 0.560395 0.736012 O\n0.926687 0.106995 0.266634 O\n0.911707 0.101072 0.746444 O\n0.980137 0.529775 0.251849 O\n0.968135 0.524922 0.748859 O\n0.179758 0.417149 0.265605 O\n0.163324 0.396489 0.747162 O\n0.227339 0.986934 0.255449 O\n0.197516 0.954984 0.734639 O\n0.736850 0.485165 0.255920 O\n0.684784 0.423059 0.731994 O\n0.726863 0.977589 0.253032 O\n0.700396 0.955237 0.735008 O\n",
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"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 4.699277886279302,
"density_atomic": 0.06748886306635656,
"volume": 2133.685373517346,
"volume_molar": 8.923162261718495,
"formula_full": "K20 Na12 Nb24 W8 O80",
"formula_reduced": "K5Na3Nb6(WO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1122.16374792,
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"spacegroup": 1
},
{
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