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{
"id": "mp-1210187",
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"structure_string": "Nd8 Ru4 O20\n1.0\n3.987929 0.000000 0.000000\n0.000000 10.652589 0.000000\n0.000000 0.000000 11.547037\nNd Ru O\n8 4 20\ndirect\n0.250000 0.601699 0.230761 Nd\n0.750000 0.398301 0.769239 Nd\n0.750000 0.898301 0.730761 Nd\n0.250000 0.101699 0.269239 Nd\n0.250000 0.632965 0.565676 Nd\n0.750000 0.367035 0.434324 Nd\n0.750000 0.867035 0.065676 Nd\n0.250000 0.132965 0.934324 Nd\n0.250000 0.688527 0.882303 Ru\n0.750000 0.311473 0.117697 Ru\n0.750000 0.811473 0.382303 Ru\n0.250000 0.188527 0.617697 Ru\n0.250000 0.988779 0.095311 O\n0.750000 0.011221 0.904689 O\n0.750000 0.511221 0.595311 O\n0.250000 0.488779 0.404689 O\n0.250000 0.720298 0.044450 O\n0.750000 0.279702 0.955550 O\n0.750000 0.779702 0.544450 O\n0.250000 0.220298 0.455550 O\n0.250000 0.774381 0.729374 O\n0.750000 0.225619 0.270626 O\n0.750000 0.725619 0.229374 O\n0.250000 0.274381 0.770626 O\n0.250000 0.532950 0.800249 O\n0.750000 0.467050 0.199751 O\n0.750000 0.967050 0.300249 O\n0.250000 0.032950 0.699751 O\n0.250000 0.764147 0.384389 O\n0.750000 0.235853 0.615611 O\n0.750000 0.735853 0.884389 O\n0.250000 0.264147 0.115611 O\n",
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{
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"structure_string": "Mg3 Mn1 O4\n1.0\n4.337099 0.000000 0.000000\n0.000000 4.337099 0.000000\n0.000000 0.000000 4.337099\nMg Mn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"spacegroup": 221
},
{
"id": "mp-1037501",
"created_at": "2022-09-04T14:39:08.585989Z",
"structure_string": "Mg30 Nb1 Fe1 O32\n1.0\n8.536983 0.000000 0.000000\n0.000000 8.556472 0.000000\n0.000000 0.000000 8.556472\nMg Nb Fe O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.247778 0.247778 Mg\n0.000000 0.247778 0.752222 Mg\n0.000000 0.752222 0.247778 Mg\n0.000000 0.752222 0.752222 Mg\n0.500000 0.250052 0.250052 Mg\n0.500000 0.250052 0.749948 Mg\n0.500000 0.749948 0.250052 Mg\n0.500000 0.749948 0.749948 Mg\n0.249846 0.000000 0.250882 Mg\n0.249846 0.000000 0.749118 Mg\n0.251557 0.500000 0.248225 Mg\n0.251557 0.500000 0.751775 Mg\n0.750154 0.000000 0.250882 Mg\n0.750154 0.000000 0.749118 Mg\n0.748443 0.500000 0.248225 Mg\n0.748443 0.500000 0.751775 Mg\n0.249846 0.250882 0.000000 Mg\n0.251557 0.248225 0.500000 Mg\n0.249846 0.749118 0.000000 Mg\n0.251557 0.751775 0.500000 Mg\n0.750154 0.250882 0.000000 Mg\n0.748443 0.248225 0.500000 Mg\n0.750154 0.749118 0.000000 Mg\n0.748443 0.751775 0.500000 Mg\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.251924 0.000000 0.000000 O\n0.251970 0.000000 0.500000 O\n0.251970 0.500000 0.000000 O\n0.262273 0.500000 0.500000 O\n0.748076 0.000000 0.000000 O\n0.748030 0.000000 0.500000 O\n0.748030 0.500000 0.000000 O\n0.737727 0.500000 0.500000 O\n0.249726 0.250036 0.250036 O\n0.249726 0.250036 0.749964 O\n0.249726 0.749964 0.250036 O\n0.249726 0.749964 0.749964 O\n0.750274 0.250036 0.250036 O\n0.750274 0.250036 0.749964 O\n0.750274 0.749964 0.250036 O\n0.750274 0.749964 0.749964 O\n0.000000 0.000000 0.254698 O\n0.000000 0.000000 0.745302 O\n0.000000 0.500000 0.238599 O\n0.000000 0.500000 0.761401 O\n0.500000 0.000000 0.249707 O\n0.500000 0.000000 0.750293 O\n0.500000 0.500000 0.248733 O\n0.500000 0.500000 0.751267 O\n0.000000 0.254698 0.000000 O\n0.000000 0.238599 0.500000 O\n0.000000 0.745302 0.000000 O\n0.000000 0.761401 0.500000 O\n0.500000 0.249707 0.000000 O\n0.500000 0.248733 0.500000 O\n0.500000 0.750293 0.000000 O\n0.500000 0.751267 0.500000 O\n",
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"formula_full": "Mg30 Nb1 Fe1 O32",
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"spacegroup": 123
},
{
"id": "mp-1207105",
"created_at": "2022-09-04T14:39:13.622941Z",
"structure_string": "Zr1 S2 N1\n1.0\n8.301249 -1.850028 0.000000\n8.301249 1.850028 0.000000\n7.888949 0.000000 3.177706\nZr S N\n1 2 1\ndirect\n0.996874 0.996874 0.996874 Zr\n0.389091 0.389091 0.389091 S\n0.604500 0.604500 0.604500 S\n0.169535 0.169535 0.169535 N\n",
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{
"id": "mp-764374",
"created_at": "2022-09-04T14:39:13.636888Z",
"structure_string": "Li4 Mn8 O2 F16\n1.0\n7.065046 0.000000 0.000000\n1.470076 7.947437 0.000000\n3.479858 2.516956 7.617592\nLi Mn O F\n4 8 2 16\ndirect\n0.238684 0.234745 0.631784 Li\n0.392642 0.733435 0.089814 Li\n0.607358 0.266565 0.910186 Li\n0.761316 0.765255 0.368216 Li\n0.672450 0.405642 0.248653 Mn\n0.209180 0.900526 0.453600 Mn\n0.938361 0.874637 0.918881 Mn\n0.863916 0.596886 0.765605 Mn\n0.136084 0.403114 0.234395 Mn\n0.061639 0.125363 0.081119 Mn\n0.790820 0.099474 0.546400 Mn\n0.327550 0.594358 0.751347 Mn\n0.079676 0.772935 0.717148 O\n0.920324 0.227065 0.282852 O\n0.833739 0.940110 0.148264 F\n0.476741 0.761521 0.480473 F\n0.771315 0.344116 0.003138 F\n0.367316 0.500268 0.269099 F\n0.149779 0.439283 0.701922 F\n0.260315 0.913436 0.199871 F\n0.151903 0.161574 0.481115 F\n0.312844 0.302224 0.010512 F\n0.687156 0.697776 0.989488 F\n0.848097 0.838426 0.518885 F\n0.739685 0.086564 0.800129 F\n0.850221 0.560717 0.298078 F\n0.632684 0.499732 0.730901 F\n0.228685 0.655884 0.996862 F\n0.523259 0.238479 0.519527 F\n0.166261 0.059890 0.851736 F\n",
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"formula_full": "Li4 Mn8 O2 F16",
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{
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"structure_string": "Ti16 O28\n1.0\n5.911346 0.000000 0.000000\n-2.767215 6.910320 0.000000\n-0.492079 -1.813834 12.088936\nTi O\n16 28\ndirect\n0.215096 0.646227 0.575107 Ti\n0.038271 0.317934 0.774331 Ti\n0.228700 0.594236 0.064840 Ti\n0.356278 0.550723 0.306460 Ti\n0.203418 0.169523 0.545730 Ti\n0.292888 0.020799 0.832401 Ti\n0.227347 0.137601 0.071718 Ti\n0.636372 0.927996 0.698404 Ti\n0.363628 0.072004 0.301596 Ti\n0.772653 0.862399 0.928282 Ti\n0.707112 0.979201 0.167599 Ti\n0.796582 0.830477 0.454270 Ti\n0.643722 0.449277 0.693540 Ti\n0.771300 0.405764 0.935160 Ti\n0.961729 0.682066 0.225669 Ti\n0.784904 0.353773 0.424893 Ti\n0.004956 0.511465 0.694719 O\n0.127375 0.896533 0.962970 O\n0.130734 0.454097 0.916166 O\n0.304437 0.910880 0.660216 O\n0.098301 0.355205 0.498356 O\n0.318748 0.777117 0.221596 O\n0.042902 0.982442 0.194016 O\n0.501037 0.878053 0.847865 O\n0.421994 0.709179 0.452367 O\n0.304454 0.276224 0.710033 O\n0.133589 0.974654 0.409753 O\n0.531430 0.647701 0.659807 O\n0.275477 0.407099 0.140367 O\n0.427924 0.235435 0.949443 O\n0.572076 0.764565 0.050557 O\n0.724523 0.592901 0.859633 O\n0.468570 0.352299 0.340193 O\n0.866411 0.025346 0.590247 O\n0.695546 0.723776 0.289967 O\n0.578006 0.290821 0.547633 O\n0.498963 0.121947 0.152135 O\n0.957098 0.017558 0.805984 O\n0.681252 0.222883 0.778404 O\n0.901699 0.644795 0.501644 O\n0.695563 0.089120 0.339784 O\n0.869266 0.545903 0.083834 O\n0.872625 0.103467 0.037030 O\n0.995044 0.488535 0.305281 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:08.214484Z",
"structure_string": "Eu4 Mn2 Ge8 O24\n1.0\n7.178617 -7.197351 0.000000\n7.178617 7.197351 0.000000\n0.000000 0.000000 5.033748\nEu Mn Ge O\n4 2 8 24\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.750000 0.750000 0.500000 Eu\n0.250000 0.250000 0.500000 Eu\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.743925 0.473453 0.992382 Ge\n0.256075 0.526547 0.007618 Ge\n0.243925 0.973453 0.007618 Ge\n0.756075 0.026547 0.992382 Ge\n0.473453 0.743925 0.007618 Ge\n0.526547 0.256075 0.992382 Ge\n0.973453 0.243925 0.992382 Ge\n0.026547 0.756075 0.007618 Ge\n0.549849 0.659005 0.272277 O\n0.065387 0.324071 0.235951 O\n0.434613 0.175929 0.235951 O\n0.950151 0.840995 0.272277 O\n0.450151 0.340995 0.727723 O\n0.934613 0.675929 0.764049 O\n0.565387 0.824071 0.764049 O\n0.049849 0.159005 0.727723 O\n0.659005 0.549849 0.727723 O\n0.324071 0.065387 0.764049 O\n0.175929 0.434613 0.764049 O\n0.840995 0.950151 0.727723 O\n0.340995 0.450151 0.272277 O\n0.675929 0.934613 0.235951 O\n0.824071 0.565387 0.235951 O\n0.159005 0.049849 0.272277 O\n0.369751 0.630249 0.827749 O\n0.868164 0.368164 0.835194 O\n0.631836 0.131836 0.835194 O\n0.130249 0.869751 0.827749 O\n0.630249 0.369751 0.172251 O\n0.131836 0.631836 0.164806 O\n0.368164 0.868164 0.164806 O\n0.869751 0.130249 0.172251 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Mn",
"Ge",
"O"
],
"chemical_system": "Eu-Ge-Mn-O",
"density": 5.372252244756965,
"density_atomic": 0.07305478466189119,
"volume": 520.1575800390058,
"volume_molar": 8.24332148519963,
"formula_full": "Eu4 Mn2 Ge8 O24",
"formula_reduced": "Eu2Mn(GeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -308.07210053,
"energy_per_atom": -8.107160540263157,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -288.24810053,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 34.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.266000Z",
"spacegroup": 67
},
{
"id": "mp-504335",
"created_at": "2022-09-04T14:39:10.218399Z",
"structure_string": "Cr6 P6 O24\n1.0\n3.685086 -6.382757 0.000000\n3.685086 6.382757 0.000000\n0.000000 0.000000 9.497662\nCr P O\n6 6 24\ndirect\n0.457141 0.064434 0.025774 Cr\n0.607293 0.542859 0.025774 Cr\n0.935566 0.392707 0.025774 Cr\n0.064434 0.457141 0.525774 Cr\n0.542859 0.607293 0.525774 Cr\n0.392707 0.935566 0.525774 Cr\n0.000000 0.000000 0.468037 P\n0.000000 0.000000 0.968037 P\n0.666667 0.333333 0.719947 P\n0.666667 0.333333 0.330584 P\n0.333333 0.666667 0.830584 P\n0.333333 0.666667 0.219947 P\n0.000000 0.000000 0.312741 O\n0.231654 0.118662 0.035548 O\n0.464841 0.139742 0.378778 O\n0.569536 0.106574 0.672004 O\n0.537037 0.430464 0.672004 O\n0.666667 0.333333 0.157271 O\n0.666667 0.333333 0.890225 O\n0.881338 0.112993 0.035548 O\n0.860258 0.325099 0.378778 O\n0.674901 0.535159 0.378778 O\n0.118662 0.231654 0.535548 O\n0.893426 0.462963 0.672004 O\n0.139742 0.464841 0.878778 O\n0.887007 0.768346 0.035548 O\n0.106574 0.569536 0.172004 O\n0.430464 0.537037 0.172004 O\n0.333333 0.666667 0.657271 O\n0.333333 0.666667 0.390225 O\n0.112993 0.881338 0.535548 O\n0.325099 0.860258 0.878778 O\n0.535159 0.674901 0.878778 O\n0.462963 0.893426 0.172004 O\n0.768346 0.887007 0.535548 O\n0.000000 0.000000 0.812741 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.2773203781378832,
"density_atomic": 0.08057491517237987,
"volume": 446.7891765443692,
"volume_molar": 7.47396475331856,
"formula_full": "Cr6 P6 O24",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -294.58897277000005,
"energy_per_atom": -8.18302702138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.10697277,
"band_gap": 0.7435999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0010928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.613000Z",
"spacegroup": 159
},
{
"id": "mp-756125",
"created_at": "2022-09-04T14:39:16.929219Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.228460 0.002583 0.016314\n2.597354 4.537960 -0.017692\n-0.185485 0.316413 10.442802\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.322459 0.651999 0.331857 Li\n0.347985 0.677593 0.831853 Li\n0.652716 0.337138 0.584179 Li\n0.662834 0.347360 0.084190 Li\n0.993731 0.671880 0.616037 Mn\n0.328220 0.006263 0.116018 Mn\n0.682597 0.003913 0.867770 Fe\n0.996146 0.317397 0.367670 Fe\n0.002499 0.339211 0.873537 B\n0.661033 0.997308 0.373519 B\n0.333869 0.004569 0.624562 B\n0.995508 0.666075 0.124591 B\n0.070067 0.246173 0.580616 O\n0.753890 0.929985 0.080685 O\n0.257551 0.070600 0.902187 O\n0.929488 0.742264 0.402183 O\n0.021854 0.584504 0.833939 O\n0.415302 0.978161 0.333885 O\n0.576424 0.039138 0.655857 O\n0.960898 0.423597 0.155854 O\n0.270302 0.641524 0.139413 O\n0.358517 0.729678 0.639389 O\n0.637935 0.272145 0.388158 O\n0.727576 0.362122 0.888254 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2476951138113637,
"density_atomic": 0.09686874211828268,
"volume": 247.75794002460077,
"volume_molar": 6.216804955149099,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.08714544,
"energy_per_atom": -7.795297726666667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -170.99514544,
"band_gap": 2.9413,
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"total_magnetization": 9e-07,
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"updated_at": "2021-11-28T01:34:32.086000Z",
"spacegroup": 9
}
]
}