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{
"id": "mp-3507",
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{
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{
"id": "mp-624117",
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"structure_string": "Cs6 V8 Te4 Cl2 O28\n1.0\n5.579686 0.000000 0.000000\n0.000000 6.940856 0.000000\n0.000000 0.000000 24.443505\nCs V Te Cl O\n6 8 4 2 28\ndirect\n0.000000 0.500000 0.500000 Cs\n0.500000 0.152975 0.770651 Cs\n0.000000 0.652975 0.729349 Cs\n0.000000 0.347025 0.270651 Cs\n0.500000 0.847025 0.229349 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.130556 0.637173 V\n0.500000 0.369444 0.137173 V\n0.000000 0.063485 0.115964 V\n0.500000 0.436515 0.615964 V\n0.000000 0.869444 0.362827 V\n0.500000 0.630556 0.862827 V\n0.500000 0.563485 0.384036 V\n0.000000 0.936515 0.884036 V\n0.500000 0.072453 0.415946 Te\n0.500000 0.927547 0.584054 Te\n0.000000 0.572453 0.084054 Te\n0.000000 0.427547 0.915946 Te\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.251562 0.794400 0.898431 O\n0.000000 0.850607 0.069507 O\n0.000000 0.149393 0.930493 O\n0.248438 0.294400 0.601569 O\n0.251562 0.205600 0.101569 O\n0.500000 0.502222 0.318903 O\n0.751562 0.705600 0.398431 O\n0.243814 0.081203 0.365368 O\n0.751562 0.294400 0.601569 O\n0.000000 0.799067 0.298193 O\n0.748438 0.205600 0.101569 O\n0.756186 0.918797 0.634632 O\n0.743814 0.418797 0.865368 O\n0.500000 0.497778 0.681097 O\n0.500000 0.350607 0.430493 O\n0.743814 0.581203 0.134632 O\n0.248438 0.705600 0.398431 O\n0.500000 0.700933 0.798193 O\n0.256186 0.581203 0.134632 O\n0.000000 0.200933 0.701807 O\n0.256186 0.418797 0.865368 O\n0.000000 0.997778 0.818903 O\n0.748438 0.794400 0.898431 O\n0.756186 0.081203 0.365368 O\n0.500000 0.299067 0.201807 O\n0.000000 0.002222 0.181097 O\n0.243814 0.918797 0.634632 O\n0.500000 0.649393 0.569507 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Cs6 V8 Te4 Cl2 O28",
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{
"id": "mp-1203719",
"created_at": "2022-09-04T14:41:54.933404Z",
"structure_string": "Er30 C40\n1.0\n8.027621 0.000000 0.000000\n0.000000 8.027621 0.000000\n0.000000 0.000000 15.857336\nEr C\n30 40\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.187530 Er\n0.000000 0.000000 0.687530 Er\n0.500000 0.500000 0.812470 Er\n0.000000 0.000000 0.312470 Er\n0.702511 0.904618 0.500000 Er\n0.297489 0.095382 0.500000 Er\n0.797489 0.404618 0.000000 Er\n0.202511 0.595382 0.000000 Er\n0.904618 0.297489 0.500000 Er\n0.095382 0.702511 0.500000 Er\n0.404618 0.202511 0.000000 Er\n0.595382 0.797489 0.000000 Er\n0.788109 0.600574 0.353738 Er\n0.211891 0.399426 0.353738 Er\n0.711891 0.100574 0.853738 Er\n0.288109 0.899426 0.853738 Er\n0.600574 0.211891 0.353738 Er\n0.399426 0.788109 0.353738 Er\n0.100574 0.288109 0.853738 Er\n0.899426 0.711891 0.853738 Er\n0.211891 0.399426 0.646262 Er\n0.788109 0.600574 0.646262 Er\n0.288109 0.899426 0.146262 Er\n0.711891 0.100574 0.146262 Er\n0.399426 0.788109 0.646262 Er\n0.600574 0.211891 0.646262 Er\n0.899426 0.711891 0.146262 Er\n0.100574 0.288109 0.146262 Er\n0.500000 0.500000 0.958607 C\n0.000000 0.000000 0.458607 C\n0.500000 0.500000 0.041393 C\n0.000000 0.000000 0.541393 C\n0.500000 0.500000 0.343537 C\n0.000000 0.000000 0.843537 C\n0.500000 0.500000 0.656463 C\n0.000000 0.000000 0.156463 C\n0.606565 0.196358 0.500000 C\n0.393435 0.803642 0.500000 C\n0.893435 0.696358 0.000000 C\n0.106565 0.303642 0.000000 C\n0.196358 0.393435 0.500000 C\n0.803642 0.606565 0.500000 C\n0.696358 0.106565 0.000000 C\n0.303642 0.893435 0.000000 C\n0.692269 0.901403 0.328211 C\n0.307731 0.098597 0.328211 C\n0.807731 0.401403 0.828211 C\n0.192269 0.598597 0.828211 C\n0.901403 0.307731 0.328211 C\n0.098597 0.692269 0.328211 C\n0.401403 0.192269 0.828211 C\n0.598597 0.807731 0.828211 C\n0.307731 0.098597 0.671789 C\n0.692269 0.901403 0.671789 C\n0.192269 0.598597 0.171789 C\n0.807731 0.401403 0.171789 C\n0.098597 0.692269 0.671789 C\n0.901403 0.307731 0.671789 C\n0.598597 0.807731 0.171789 C\n0.401403 0.192269 0.171789 C\n0.649589 0.850411 0.250000 C\n0.350411 0.149589 0.250000 C\n0.850411 0.350411 0.750000 C\n0.149589 0.649589 0.750000 C\n0.850411 0.350411 0.250000 C\n0.149589 0.649589 0.250000 C\n0.350411 0.149589 0.750000 C\n0.649589 0.850411 0.750000 C\n",
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"volume": 1021.8895295155844,
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"formula_full": "Er30 C40",
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{
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"structure_string": "Be8 As4 H20 O28\n1.0\n-6.337908 0.000000 1.767803\n-0.039953 0.000000 -8.507345\n0.000000 -11.150361 0.000000\nBe As H O\n8 4 20 28\ndirect\n0.474339 0.050031 0.804834 Be\n0.974339 0.550031 0.695166 Be\n0.525661 0.949969 0.195166 Be\n0.025661 0.449969 0.304834 Be\n0.306654 0.122621 0.576219 Be\n0.806654 0.622621 0.923781 Be\n0.693346 0.877379 0.423781 Be\n0.193346 0.377379 0.076219 Be\n0.627554 0.206492 0.382960 As\n0.127554 0.706492 0.117040 As\n0.372446 0.793508 0.617040 As\n0.872446 0.293508 0.882960 As\n0.956784 0.136263 0.537295 H\n0.456784 0.636263 0.962705 H\n0.043216 0.863737 0.462705 H\n0.543216 0.363737 0.037295 H\n0.047948 0.242300 0.655475 H\n0.547948 0.742300 0.844525 H\n0.952052 0.757700 0.344525 H\n0.452052 0.257700 0.155475 H\n0.552131 0.273619 0.688361 H\n0.052131 0.773619 0.811639 H\n0.447869 0.726381 0.311639 H\n0.947869 0.226381 0.188361 H\n0.204985 0.124364 0.915260 H\n0.704985 0.624364 0.584740 H\n0.795015 0.875636 0.084740 H\n0.295015 0.375636 0.415260 H\n0.281346 0.982309 0.981383 H\n0.781346 0.482309 0.518617 H\n0.718654 0.017691 0.018617 H\n0.218654 0.517691 0.481383 H\n0.079405 0.165895 0.593845 O\n0.579405 0.665895 0.906155 O\n0.920595 0.834105 0.406155 O\n0.420595 0.334105 0.093845 O\n0.270678 0.031781 0.900818 O\n0.770678 0.531781 0.599182 O\n0.729322 0.968219 0.099182 O\n0.229322 0.468219 0.400818 O\n0.450647 0.167472 0.695414 O\n0.950647 0.667472 0.804586 O\n0.549353 0.832528 0.304586 O\n0.049353 0.332528 0.195414 O\n0.693146 0.105940 0.882258 O\n0.193146 0.605940 0.617742 O\n0.306854 0.894060 0.117742 O\n0.806854 0.394060 0.382258 O\n0.448506 0.860296 0.759787 O\n0.948506 0.360296 0.740213 O\n0.551494 0.139704 0.240213 O\n0.051494 0.639704 0.259787 O\n0.414277 0.233103 0.460497 O\n0.914277 0.733103 0.039503 O\n0.585723 0.766897 0.539503 O\n0.085723 0.266897 0.960497 O\n0.256167 0.927827 0.547588 O\n0.756167 0.427827 0.952412 O\n0.743833 0.072173 0.452412 O\n0.243833 0.572173 0.047588 O\n",
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{
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"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 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"density_atomic": 0.04011603231935727,
"volume": 947.252203246027,
"volume_molar": 15.01180553465185,
"formula_full": "Pr10 Sn20 Ir8",
"formula_reduced": "Pr5(Sn5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -224.05887952,
"energy_per_atom": -5.896286303157895,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -224.05887952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.662000Z",
"spacegroup": 127
},
{
"id": "mp-646",
"created_at": "2022-09-04T14:41:54.957284Z",
"structure_string": "Pr1 Cd1\n1.0\n3.885332 0.000000 0.000000\n0.000000 3.885332 0.000000\n0.000000 0.000000 3.885332\nPr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.171860893736407,
"density_atomic": 0.03409930996248841,
"volume": 58.652213261797314,
"volume_molar": 17.66059420740411,
"formula_full": "Pr1 Cd1",
"formula_reduced": "PrCd",
"formula_anonymous": "AB",
"energy": -6.3384441,
"energy_per_atom": -3.16922205,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.3384441,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.4201195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.246000Z",
"spacegroup": 221
}
]
}