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{
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"results": [
{
"id": "mp-27186",
"created_at": "2022-09-04T14:42:41.678611Z",
"structure_string": "Mg4 V4 O12\n1.0\n0.000000 -0.000001 -5.307298\n8.002978 -5.127789 -0.000001\n-2.669660 -5.130900 -0.000001\nMg V O\n4 4 12\ndirect\n0.488548 0.212609 0.638000 Mg\n0.488549 0.712538 0.137934 Mg\n0.988548 0.787391 0.362000 Mg\n0.988548 0.287462 0.862067 Mg\n0.486977 0.535102 0.605276 V\n0.986977 0.464898 0.394724 V\n0.487210 0.035093 0.105299 V\n0.987211 0.964907 0.894701 V\n0.485024 0.117337 0.352276 O\n0.485000 0.617374 0.852058 O\n0.985025 0.882663 0.647724 O\n0.985000 0.382626 0.147942 O\n0.237720 0.119268 0.880174 O\n0.237643 0.619342 0.380028 O\n0.237609 0.380332 0.619009 O\n0.237722 0.880425 0.118912 O\n0.737720 0.880732 0.119826 O\n0.737643 0.380658 0.619972 O\n0.737608 0.619668 0.380991 O\n0.737722 0.119575 0.881088 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 290.58482451731953,
"volume_molar": 8.749713579815987,
"formula_full": "Mg4 V4 O12",
"formula_reduced": "MgVO3",
"formula_anonymous": "ABC3",
"energy": -157.61155588,
"energy_per_atom": -7.880577794,
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"energy_uncorrected": -142.56755588,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:52.740000Z",
"spacegroup": 63
},
{
"id": "mp-1029233",
"created_at": "2022-09-04T14:40:00.479100Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697132 -2.939518 0.000000\n1.697132 2.939518 0.000000\n0.000000 0.000000 38.753480\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.706176 Te\n0.333333 0.666667 0.045638 Te\n0.333333 0.666667 0.142234 Te\n0.000000 0.000000 0.608895 Te\n0.000000 0.000000 0.093905 Mo\n0.000000 0.000000 0.469642 W\n0.333333 0.666667 0.281790 W\n0.333333 0.666667 0.657568 W\n0.333333 0.666667 0.426968 Se\n0.333333 0.666667 0.512332 Se\n0.000000 0.000000 0.320668 S\n0.000000 0.000000 0.242933 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.926078634908936,
"density_atomic": 0.03103478897022255,
"volume": 386.66285153457414,
"volume_molar": 19.404484321701563,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.67522251000001,
"energy_per_atom": -7.139601875833335,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -82.03722251,
"band_gap": 1.1886,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.403000Z",
"spacegroup": 156
},
{
"id": "mp-727148",
"created_at": "2022-09-04T14:39:28.816556Z",
"structure_string": "Pr2 Cl6 O12\n1.0\n5.902722 0.000000 0.000000\n0.000000 6.962997 0.000000\n0.000000 2.925980 8.048487\nPr Cl O\n2 6 12\ndirect\n0.120425 0.500000 0.250000 Pr\n0.879575 0.500000 0.750000 Pr\n0.629244 0.242040 0.505017 Cl\n0.370756 0.757960 0.494983 Cl\n0.629244 0.757960 0.994983 Cl\n0.370756 0.242040 0.005017 Cl\n0.139475 0.000000 0.750000 Cl\n0.860525 0.000000 0.250000 Cl\n0.016086 0.851632 0.193629 O\n0.983914 0.148368 0.806371 O\n0.016086 0.148368 0.306371 O\n0.983914 0.851632 0.693629 O\n0.458234 0.720237 0.141716 O\n0.541766 0.279763 0.858284 O\n0.458234 0.279763 0.358284 O\n0.541766 0.720237 0.641716 O\n0.195020 0.431517 0.971966 O\n0.804980 0.568483 0.028034 O\n0.195020 0.568483 0.528034 O\n0.804980 0.431517 0.471966 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr",
"density": 3.446222911256035,
"density_atomic": 0.060459870263032525,
"volume": 330.7979311399344,
"volume_molar": 9.960558522207362,
"formula_full": "Pr2 Cl6 O12",
"formula_reduced": "Pr(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -102.22129422,
"energy_per_atom": -5.111064711,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -93.97729422,
"band_gap": 2.2747999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.060000Z",
"spacegroup": 13
},
{
"id": "mp-556428",
"created_at": "2022-09-04T14:40:41.851914Z",
"structure_string": "Ba6 Fe4 Br4 O10\n1.0\n8.348997 -0.007748 -2.960601\n-4.174829 7.237582 -2.942559\n-0.008289 0.007739 8.858359\nBa Fe Br O\n6 4 4 10\ndirect\n0.653864 0.403866 0.249999 Ba\n0.250003 0.653554 0.403550 Ba\n0.846136 0.096133 0.750001 Ba\n0.403382 0.249999 0.653384 Ba\n0.096621 0.750000 0.846621 Ba\n0.749999 0.846446 0.096449 Ba\n0.500669 0.001070 0.310038 Fe\n0.308965 0.498927 0.999601 Fe\n0.999352 0.309408 0.500394 Fe\n0.190991 0.190596 0.189949 Fe\n0.999910 0.882560 0.500035 Br\n0.617473 0.617437 0.617348 Br\n0.882534 0.499877 0.999969 Br\n0.500090 0.000123 0.882656 Br\n0.980821 0.980756 0.980485 O\n0.999728 0.519244 0.500065 O\n0.519178 0.499665 0.999941 O\n0.500275 0.000336 0.519506 O\n0.111318 0.361317 0.750008 O\n0.750000 0.111884 0.361885 O\n0.139822 0.250001 0.389828 O\n0.250002 0.388116 0.138113 O\n0.388686 0.138682 0.249998 O\n0.360179 0.750000 0.110178 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Br",
"O"
],
"chemical_system": "Ba-Br-Fe-O",
"density": 4.738471791423461,
"density_atomic": 0.04485130239866524,
"volume": 535.1015180489883,
"volume_molar": 13.426902760752867,
"formula_full": "Ba6 Fe4 Br4 O10",
"formula_reduced": "Ba3Fe2Br2O5",
"formula_anonymous": "A2B2C3D5",
"energy": -160.08439624,
"energy_per_atom": -6.670183176666666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -142.05439624,
"band_gap": 2.4063,
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"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.430000Z",
"spacegroup": 199
},
{
"id": "mp-765149",
"created_at": "2022-09-04T14:41:18.291828Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000053 5.105156 0.001592\n-0.000209 0.002278 7.970597\n8.275305 0.000088 -0.000214\nLi Ni P O\n4 4 4 16\ndirect\n0.344448 0.529932 0.196027 Li\n0.344448 0.029957 0.303979 Li\n0.844660 0.970182 0.696074 Li\n0.844652 0.470171 0.803950 Li\n0.465337 0.663199 0.553825 Ni\n0.465280 0.163003 0.946002 Ni\n0.964715 0.836914 0.054100 Ni\n0.964708 0.336909 0.445938 Ni\n0.004468 0.250327 0.072898 P\n0.004536 0.750339 0.427119 P\n0.504320 0.249663 0.573161 P\n0.504299 0.749627 0.926811 P\n0.250819 0.360574 0.046867 O\n0.250820 0.860580 0.453120 O\n0.751067 0.139688 0.546906 O\n0.751077 0.639693 0.953110 O\n0.324583 0.741409 0.077660 O\n0.324624 0.241428 0.422321 O\n0.824804 0.758681 0.577934 O\n0.824764 0.258662 0.922084 O\n0.137111 0.067653 0.083025 O\n0.137124 0.567670 0.416961 O\n0.637117 0.432237 0.583323 O\n0.637085 0.932235 0.916760 O\n0.842421 0.291161 0.223221 O\n0.842430 0.791259 0.276842 O\n0.342843 0.208424 0.723382 O\n0.342895 0.708424 0.776598 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.168008745483884,
"density_atomic": 0.08315228578514877,
"volume": 336.7315731084915,
"volume_molar": 7.242303327127025,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.48944547,
"energy_per_atom": -6.981765909642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -174.33344547,
"band_gap": 3.0058,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.711000Z",
"spacegroup": 33
},
{
"id": "mp-11235",
"created_at": "2022-09-04T14:41:23.251955Z",
"structure_string": "Sm1 Mg2 Ag1\n1.0\n0.000000 3.569683 3.569683\n3.569683 0.000000 3.569683\n3.569683 3.569683 0.000000\nSm Mg Ag\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg-Sm",
"density": 5.600664726402158,
"density_atomic": 0.043968438536813675,
"volume": 90.97434735261066,
"volume_molar": 13.696508132663869,
"formula_full": "Sm1 Mg2 Ag1",
"formula_reduced": "SmMg2Ag",
"formula_anonymous": "ABC2",
"energy": -11.18676387,
"energy_per_atom": -2.7966909675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -11.18676387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.778000Z",
"spacegroup": 225
},
{
"id": "mp-772101",
"created_at": "2022-09-04T14:44:00.696013Z",
"structure_string": "Na12 Mn4 Si4 C4 O28\n1.0\n0.000000 6.504307 -0.000002\n0.083191 -0.000003 10.614474\n9.133542 -0.000001 0.098310\nNa Mn Si C O\n12 4 4 4 28\ndirect\n0.250000 0.392009 0.092056 Na\n0.249997 0.891997 0.092066 Na\n0.750002 0.107992 0.907947 Na\n0.750001 0.608002 0.907937 Na\n0.006569 0.130651 0.266325 Na\n0.006556 0.630664 0.266322 Na\n0.493433 0.130654 0.266327 Na\n0.493444 0.630663 0.266326 Na\n0.506570 0.369348 0.733678 Na\n0.506557 0.869336 0.733675 Na\n0.993432 0.369349 0.733674 Na\n0.993442 0.869337 0.733674 Na\n0.749996 0.891006 0.352655 Mn\n0.250001 0.608972 0.647360 Mn\n0.750010 0.390831 0.352507 Mn\n0.249999 0.109168 0.647503 Mn\n0.250003 0.346454 0.427321 Si\n0.249998 0.846481 0.427346 Si\n0.750000 0.153547 0.572679 Si\n0.750000 0.653525 0.572651 Si\n0.750000 0.357534 0.053983 C\n0.750000 0.857528 0.053993 C\n0.250000 0.142465 0.946019 C\n0.249999 0.642471 0.946004 C\n0.250000 0.122026 0.085847 O\n0.250000 0.622023 0.085837 O\n0.749999 0.377973 0.914155 O\n0.750001 0.877979 0.914162 O\n0.750001 0.456540 0.139621 O\n0.749998 0.956544 0.139626 O\n0.249999 0.043460 0.860380 O\n0.249999 0.543459 0.860367 O\n0.749999 0.245849 0.111276 O\n0.750001 0.745839 0.111263 O\n0.249999 0.254151 0.888726 O\n0.249998 0.754163 0.888740 O\n0.249998 0.191033 0.458694 O\n0.249999 0.691036 0.458658 O\n0.750001 0.308968 0.541304 O\n0.750000 0.808970 0.541324 O\n0.749999 0.078645 0.420179 O\n0.749999 0.578587 0.420173 O\n0.250002 0.421356 0.579820 O\n0.250000 0.921412 0.579827 O\n0.049655 0.377520 0.319830 O\n0.049646 0.877546 0.319847 O\n0.450349 0.377520 0.319830 O\n0.450352 0.877546 0.319847 O\n0.549653 0.122482 0.680172 O\n0.549643 0.622455 0.680150 O\n0.950347 0.122481 0.680171 O\n0.950355 0.622453 0.680150 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Si",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-Si",
"density": 2.9074687250046796,
"density_atomic": 0.08247099663860473,
"volume": 630.524694976934,
"volume_molar": 7.302131665013773,
"formula_full": "Na12 Mn4 Si4 C4 O28",
"formula_reduced": "Na3MnSiCO7",
"formula_anonymous": "ABCD3E7",
"energy": -372.06783221,
"energy_per_atom": -7.155150619423077,
"energy_above_hull": null,
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"energy_uncorrected": -346.15983221,
"band_gap": 1.1273,
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"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.799000Z",
"spacegroup": 11
},
{
"id": "mp-1567262",
"created_at": "2022-09-04T14:44:25.055011Z",
"structure_string": "Li4 Mn4 Sb2 O12\n1.0\n-2.584323 4.692004 -0.000502\n-0.001341 -0.001849 10.292962\n5.355118 0.123554 -0.000718\nLi Mn Sb O\n4 4 2 12\ndirect\n0.596579 0.750136 0.096055 Li\n0.903948 0.249882 0.403432 Li\n0.101266 0.749892 0.600646 Li\n0.399334 0.250125 0.898777 Li\n0.671550 0.999990 0.328390 Mn\n0.341786 0.000012 0.658171 Mn\n0.828294 0.500008 0.171769 Mn\n0.157984 0.500058 0.842244 Mn\n0.009944 0.999986 0.989928 Sb\n0.489984 0.499979 0.510099 Sb\n0.162335 0.591810 0.200373 O\n0.337709 0.091847 0.300015 O\n0.699734 0.908106 0.662112 O\n0.799751 0.408163 0.837698 O\n0.709734 0.108013 0.043772 O\n0.296975 0.881808 0.963803 O\n0.543594 0.391987 0.209667 O\n0.790340 0.608030 0.456447 O\n0.956206 0.891992 0.290251 O\n0.202814 0.381777 0.536180 O\n0.464003 0.618170 0.797209 O\n0.036133 0.118228 0.702963 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.330481956107813,
"density_atomic": 0.08399833663885542,
"volume": 261.9099482241816,
"volume_molar": 7.1693571575015165,
"formula_full": "Li4 Mn4 Sb2 O12",
"formula_reduced": "Li2Mn2SbO6",
"formula_anonymous": "AB2C2D6",
"energy": -157.0212722,
"energy_per_atom": -7.137330554545454,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -142.1052722,
"band_gap": 0.9462000000000006,
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"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.232000Z",
"spacegroup": 20
},
{
"id": "mp-28589",
"created_at": "2022-09-04T14:47:27.480035Z",
"structure_string": "Rb12 Ge8 Br28\n1.0\n13.036048 0.000000 0.000000\n0.000000 10.413616 0.000000\n0.000000 2.797899 13.216237\nRb Ge Br\n12 8 28\ndirect\n0.822724 0.950518 0.466490 Rb\n0.692710 0.611809 0.308214 Rb\n0.192710 0.388191 0.191786 Rb\n0.307290 0.388191 0.691786 Rb\n0.807290 0.611809 0.808214 Rb\n0.815445 0.274813 0.140117 Rb\n0.315445 0.725187 0.359883 Rb\n0.184555 0.725187 0.859883 Rb\n0.684555 0.274813 0.640117 Rb\n0.677276 0.950518 0.966490 Rb\n0.177276 0.049482 0.533510 Rb\n0.322724 0.049482 0.033510 Rb\n0.950649 0.355936 0.431166 Ge\n0.450649 0.644064 0.068834 Ge\n0.049351 0.644064 0.568834 Ge\n0.549351 0.355936 0.931166 Ge\n0.989546 0.814936 0.144938 Ge\n0.489546 0.185064 0.355062 Ge\n0.010454 0.185064 0.855062 Ge\n0.510454 0.814936 0.644938 Ge\n0.559485 0.834562 0.458614 Br\n0.774351 0.277931 0.886652 Br\n0.274351 0.722069 0.613348 Br\n0.225649 0.722069 0.113348 Br\n0.725649 0.277931 0.386652 Br\n0.684000 0.910952 0.698984 Br\n0.184000 0.089048 0.801016 Br\n0.316000 0.089048 0.301016 Br\n0.816000 0.910952 0.198984 Br\n0.004915 0.184708 0.327453 Br\n0.059485 0.165438 0.041386 Br\n0.440515 0.165438 0.541386 Br\n0.059380 0.809177 0.400442 Br\n0.559379 0.190823 0.099558 Br\n0.940620 0.190823 0.599558 Br\n0.440620 0.809177 0.900442 Br\n0.150440 0.414897 0.457684 Br\n0.504915 0.815292 0.172547 Br\n0.995085 0.815292 0.672547 Br\n0.495085 0.184708 0.827453 Br\n0.559456 0.571265 0.698433 Br\n0.650440 0.585103 0.042316 Br\n0.849560 0.585103 0.542316 Br\n0.349560 0.414897 0.957684 Br\n0.940544 0.571265 0.198433 Br\n0.440544 0.428735 0.301567 Br\n0.059456 0.428735 0.801567 Br\n0.940515 0.834562 0.958614 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"Br"
],
"chemical_system": "Br-Ge-Rb",
"density": 3.5578063036953074,
"density_atomic": 0.026753826685185233,
"volume": 1794.1358656771035,
"volume_molar": 22.509455678483267,
"formula_full": "Rb12 Ge8 Br28",
"formula_reduced": "Rb3Ge2Br7",
"formula_anonymous": "A2B3C7",
"energy": -166.71183926,
"energy_per_atom": -3.4731633179166668,
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{
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}