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{
"id": "mp-28912",
"created_at": "2022-09-04T14:40:56.398708Z",
"structure_string": "Mn4 In4 Br12\n1.0\n4.017343 0.000000 0.000000\n0.000000 9.584921 0.000000\n0.000000 0.000000 15.500293\nMn In Br\n4 4 12\ndirect\n0.250000 0.162688 0.554729 Mn\n0.750000 0.837312 0.445271 Mn\n0.250000 0.662688 0.945271 Mn\n0.750000 0.337312 0.054729 Mn\n0.250000 0.459274 0.323778 In\n0.750000 0.540726 0.676222 In\n0.250000 0.959274 0.176222 In\n0.750000 0.040726 0.823778 In\n0.750000 0.480080 0.899817 Br\n0.250000 0.519920 0.100183 Br\n0.750000 0.980080 0.600183 Br\n0.250000 0.019920 0.399817 Br\n0.750000 0.825416 0.003597 Br\n0.250000 0.174584 0.996403 Br\n0.750000 0.325416 0.496403 Br\n0.250000 0.674584 0.503597 Br\n0.750000 0.222622 0.207153 Br\n0.250000 0.777378 0.792847 Br\n0.750000 0.722622 0.292847 Br\n0.250000 0.277378 0.707153 Br\n",
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{
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"structure_string": "Mo2 Ir2\n1.0\n2.775346 0.000000 0.000000\n0.000000 4.463059 0.000000\n0.000000 0.000000 4.861714\nMo Ir\n2 2\ndirect\n0.000000 0.250000 0.829139 Mo\n0.000000 0.750000 0.170861 Mo\n0.500000 0.250000 0.325741 Ir\n0.500000 0.750000 0.674259 Ir\n",
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"formula_full": "Mo2 Ir2",
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},
{
"id": "mp-12704",
"created_at": "2022-09-04T14:40:56.409322Z",
"structure_string": "Tb4 Ga4 Pd4\n1.0\n4.491093 0.000000 0.000000\n0.000000 6.977928 0.000000\n0.000000 0.000000 7.680750\nTb Ga Pd\n4 4 4\ndirect\n0.250000 0.482705 0.198163 Tb\n0.750000 0.517295 0.801837 Tb\n0.250000 0.982705 0.301837 Tb\n0.750000 0.017295 0.698163 Tb\n0.250000 0.824442 0.924007 Ga\n0.750000 0.175558 0.075993 Ga\n0.250000 0.324442 0.575993 Ga\n0.750000 0.675558 0.424007 Ga\n0.750000 0.780910 0.096377 Pd\n0.250000 0.219090 0.903623 Pd\n0.750000 0.280910 0.403623 Pd\n0.250000 0.719090 0.596377 Pd\n",
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"volume": 240.70336510463122,
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"formula_full": "Tb4 Ga4 Pd4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "mp-22305",
"created_at": "2022-09-04T14:40:56.414776Z",
"structure_string": "Na1 Cu3 Ru4 O12\n1.0\n-3.722185 3.722185 3.722185\n3.722185 -3.722185 3.722185\n3.722185 3.722185 -3.722185\nNa Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.175221 0.688450 0.863671 O\n0.824779 0.311550 0.136329 O\n0.824779 0.688450 0.513229 O\n0.136329 0.824779 0.311550 O\n0.688450 0.863671 0.175221 O\n0.311550 0.486771 0.175221 O\n0.486771 0.175221 0.311550 O\n0.311550 0.136329 0.824779 O\n0.175221 0.311550 0.486771 O\n0.863671 0.175221 0.688450 O\n0.688450 0.513229 0.824779 O\n0.513229 0.824779 0.688450 O\n",
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"density": 6.519690003089662,
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"volume": 206.27844801113073,
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"formula_full": "Na1 Cu3 Ru4 O12",
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"energy": -136.6655374,
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},
{
"id": "mp-1215884",
"created_at": "2022-09-04T14:40:56.417590Z",
"structure_string": "Zn18 Fe8\n1.0\n6.363380 4.447549 0.000000\n-6.363380 4.447549 0.000000\n0.000000 4.433348 6.379428\nZn Fe\n18 8\ndirect\n0.991534 0.271428 0.346908 Zn\n0.725550 0.725550 0.620441 Zn\n0.271428 0.991534 0.346908 Zn\n0.987849 0.650704 0.729600 Zn\n0.271580 0.644173 0.016412 Zn\n0.729863 0.383167 0.274358 Zn\n0.383167 0.729863 0.274358 Zn\n0.644173 0.271580 0.016412 Zn\n0.650704 0.987849 0.729600 Zn\n0.624292 0.351440 0.657748 Zn\n0.347933 0.347933 0.364309 Zn\n0.351440 0.624292 0.657748 Zn\n0.001637 0.001637 0.661577 Zn\n0.000799 0.339310 0.998088 Zn\n0.339310 0.000799 0.998088 Zn\n0.659967 0.659967 0.339749 Zn\n0.363329 0.001655 0.635624 Zn\n0.001655 0.363329 0.635624 Zn\n0.351522 0.351522 0.994164 Fe\n0.657118 0.001585 0.341726 Fe\n0.001585 0.657118 0.341726 Fe\n0.651214 0.651214 0.997545 Fe\n0.002242 0.002242 0.215444 Fe\n0.998313 0.790940 0.003044 Fe\n0.790940 0.998313 0.003044 Fe\n0.200857 0.200857 0.799756 Fe\n",
"nsites": 26,
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"elements": [
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"density": 7.468741195214812,
"density_atomic": 0.07200340126059358,
"volume": 361.0940531253684,
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"formula_full": "Zn18 Fe8",
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},
{
"id": "mp-27055",
"created_at": "2022-09-04T14:40:56.418133Z",
"structure_string": "Li2 V2 P2 O10\n1.0\n4.413794 -4.533631 0.000000\n4.413794 4.533631 0.000000\n0.000000 0.000000 4.590084\nLi V P O\n2 2 2 10\ndirect\n0.984017 0.515983 0.981471 Li\n0.484017 0.015983 0.018529 Li\n0.748463 0.751537 0.420678 V\n0.248463 0.251537 0.579322 V\n0.747379 0.252621 0.500000 P\n0.247379 0.752621 0.500000 P\n0.550822 0.248476 0.702858 O\n0.741718 0.054623 0.300515 O\n0.756700 0.743300 0.774222 O\n0.751524 0.449178 0.297142 O\n0.945377 0.258282 0.699485 O\n0.050822 0.748476 0.297142 O\n0.241718 0.554623 0.699485 O\n0.251524 0.949178 0.702858 O\n0.256700 0.243300 0.225778 O\n0.445377 0.758282 0.300515 O\n",
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"formula_full": "Li2 V2 P2 O10",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -124.34975849,
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"spacegroup": 39
},
{
"id": "mp-1096221",
"created_at": "2022-09-04T14:40:56.647857Z",
"structure_string": "Y1 Hf1 Au2\n1.0\n-5.422690 5.935354 8.243766\n5.422690 -5.935354 8.243766\n5.422690 5.935354 -8.243766\nY Hf Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Hf\n0.000000 0.253993 0.253993 Au\n0.000000 0.746007 0.746007 Au\n",
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"density": 1.0347122853977795,
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"volume": 1061.3217180724498,
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"formula_full": "Y1 Hf1 Au2",
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"spacegroup": 71
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{
"id": "mp-557456",
"created_at": "2022-09-04T14:40:56.421775Z",
"structure_string": "Li8 Al6 Ge6 I2 O24\n1.0\n8.846355 0.000000 0.000000\n0.000000 8.846355 0.000000\n0.000000 0.000000 8.846355\nLi Al Ge I O\n8 6 6 2 24\ndirect\n0.690966 0.309034 0.309034 Li\n0.809034 0.190966 0.809034 Li\n0.309034 0.309034 0.690966 Li\n0.690966 0.690966 0.690966 Li\n0.190966 0.809034 0.809034 Li\n0.190966 0.190966 0.190966 Li\n0.309034 0.690966 0.309034 Li\n0.809034 0.809034 0.190966 Li\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.250000 Al\n0.000000 0.250000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.500000 0.250000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.750000 Ge\n0.750000 0.000000 0.500000 Ge\n0.250000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.590890 0.859074 0.140626 O\n0.640926 0.090890 0.359374 O\n0.409110 0.859074 0.859374 O\n0.140926 0.859374 0.590890 O\n0.859074 0.859374 0.409110 O\n0.090890 0.359374 0.640926 O\n0.859374 0.409110 0.859074 O\n0.090890 0.640626 0.359074 O\n0.359074 0.909110 0.359374 O\n0.140626 0.409110 0.140926 O\n0.140626 0.590890 0.859074 O\n0.140926 0.140626 0.409110 O\n0.859074 0.140626 0.590890 O\n0.909110 0.359374 0.359074 O\n0.909110 0.640626 0.640926 O\n0.409110 0.140926 0.140626 O\n0.359374 0.640926 0.090890 O\n0.640926 0.909110 0.640626 O\n0.359074 0.090890 0.640626 O\n0.590890 0.140926 0.859374 O\n0.859374 0.590890 0.140926 O\n0.640626 0.359074 0.090890 O\n0.640626 0.640926 0.909110 O\n0.359374 0.359074 0.909110 O\n",
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{
"id": "mp-1209632",
"created_at": "2022-09-04T14:40:56.428647Z",
"structure_string": "Pr2 Cu2 W4 O16\n1.0\n7.270391 0.000000 0.000000\n-0.150617 7.464030 0.000000\n-3.330159 -3.163351 6.091365\nPr Cu W O\n2 2 4 16\ndirect\n0.183342 0.286301 0.459455 Pr\n0.816658 0.713699 0.540545 Pr\n0.247799 0.682140 0.007167 Cu\n0.752201 0.317860 0.992833 Cu\n0.261428 0.295074 0.028958 W\n0.738572 0.704926 0.971042 W\n0.646603 0.104277 0.287305 W\n0.353397 0.895723 0.712695 W\n0.184041 0.358408 0.800932 O\n0.815959 0.641592 0.199068 O\n0.450977 0.536091 0.254053 O\n0.549023 0.463909 0.745947 O\n0.859257 0.008995 0.198363 O\n0.140743 0.991005 0.801637 O\n0.707979 0.010941 0.483706 O\n0.292021 0.989059 0.516294 O\n0.178889 0.640652 0.559429 O\n0.821111 0.359348 0.440571 O\n0.481552 0.826096 0.009945 O\n0.518448 0.173904 0.990055 O\n0.040798 0.304210 0.087980 O\n0.959202 0.695790 0.912020 O\n0.384542 0.173298 0.256378 O\n0.615458 0.826702 0.743622 O\n",
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{
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"created_at": "2022-09-04T14:40:56.436826Z",
"structure_string": "Cd2 O2\n1.0\n1.842084 -3.190583 0.000000\n1.842084 3.190583 0.000000\n0.000000 0.000000 5.825275\nCd O\n2 2\ndirect\n0.666667 0.333333 0.499647 Cd\n0.333333 0.666667 0.999647 Cd\n0.666667 0.333333 0.885253 O\n0.333333 0.666667 0.385253 O\n",
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{
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"structure_string": "Zn4 Co2 W2 O12\n1.0\n5.266111 -0.000203 0.042605\n-0.000285 5.263908 0.000346\n0.089854 0.000454 7.864005\nZn Co W O\n4 2 2 12\ndirect\n0.011552 0.027182 0.261106 Zn\n0.488592 0.527238 0.238841 Zn\n0.988449 0.972817 0.738893 Zn\n0.511409 0.472761 0.761159 Zn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500001 0.500000 Co\n0.499998 0.000002 0.500000 W\n0.000002 0.499998 0.000001 W\n0.654382 0.311274 0.416317 O\n0.845667 0.811205 0.083718 O\n0.345620 0.688726 0.583683 O\n0.154331 0.188795 0.916281 O\n0.180334 0.170282 0.550493 O\n0.319677 0.670351 0.949524 O\n0.819666 0.829719 0.449507 O\n0.680323 0.329647 0.050476 O\n0.115733 0.405904 0.233219 O\n0.384352 0.905956 0.266754 O\n0.615649 0.094044 0.733247 O\n0.884267 0.594097 0.766780 O\n",
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"W",
"O"
],
"chemical_system": "Co-O-W-Zn",
"density": 7.154738736452422,
"density_atomic": 0.091754646514525,
"volume": 217.97261239335654,
"volume_molar": 6.563308768288568,
"formula_full": "Zn4 Co2 W2 O12",
"formula_reduced": "Zn2CoWO6",
"formula_anonymous": "ABC2D6",
"energy": -140.24646779,
"energy_per_atom": -7.0123233895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.85046779,
"band_gap": 1.6911999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0044983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.582000Z",
"spacegroup": 14
},
{
"id": "mp-1354576",
"created_at": "2022-09-04T14:40:56.444287Z",
"structure_string": "Sr7 Pr1 Fe4 Mo4 O24\n1.0\n-5.618647 0.000000 0.000000\n2.806680 4.940254 0.000000\n-0.012807 -2.972184 -18.558422\nSr Pr Fe Mo O\n7 1 4 4 24\ndirect\n0.063524 0.936381 0.191633 Sr\n0.813808 0.185919 0.436796 Sr\n0.565933 0.442334 0.691035 Sr\n0.309323 0.686921 0.929933 Sr\n0.432349 0.562134 0.311859 Sr\n0.693618 0.315094 0.066501 Sr\n0.187577 0.811574 0.561355 Sr\n0.939851 0.064406 0.809693 Pr\n0.754789 0.251648 0.250543 Fe\n0.496219 0.499960 0.500455 Fe\n0.249799 0.747842 0.752153 Fe\n0.625655 0.378486 0.870729 Fe\n0.002386 0.003405 0.996330 Mo\n0.376463 0.626686 0.125550 Mo\n0.123990 0.873693 0.376231 Mo\n0.875453 0.124492 0.625120 Mo\n0.186652 0.320315 0.058792 O\n0.927635 0.559999 0.313901 O\n0.693201 0.808923 0.563982 O\n0.445331 0.061960 0.812319 O\n0.607404 0.462396 0.177214 O\n0.365921 0.716963 0.428497 O\n0.109276 0.977602 0.676542 O\n0.872077 0.215491 0.919347 O\n0.671809 0.856073 0.046935 O\n0.397818 0.080381 0.306730 O\n0.157616 0.341202 0.552461 O\n0.906352 0.627108 0.801614 O\n0.556764 0.936769 0.187264 O\n0.320714 0.186050 0.439586 O\n0.053381 0.430809 0.690748 O\n0.813030 0.693207 0.934220 O\n0.088359 0.398164 0.200196 O\n0.853698 0.663166 0.447676 O\n0.603926 0.908788 0.702336 O\n0.339806 0.152449 0.949631 O\n0.133873 0.785315 0.072325 O\n0.882660 0.027992 0.323970 O\n0.647791 0.277259 0.575339 O\n0.354170 0.500645 0.822458 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Pr-Sr",
"density": 5.626202260855905,
"density_atomic": 0.0776493669094867,
"volume": 515.1362025478801,
"volume_molar": 7.755556805788011,
"formula_full": "Sr7 Pr1 Fe4 Mo4 O24",
"formula_reduced": "Sr7PrFe4(MoO6)4",
"formula_anonymous": "AB4C4D7E24",
"energy": -302.31348432,
"energy_per_atom": -7.557837107999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.99348432,
"band_gap": 0.3967,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0471195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.342000Z",
"spacegroup": 1
}
]
}