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{
"id": "mp-769046",
"created_at": "2022-09-04T14:39:21.581849Z",
"structure_string": "Si8 Sn8 O28\n1.0\n6.683870 0.000000 0.000000\n0.842515 6.736582 0.000000\n1.036774 1.903819 12.699660\nSi Sn O\n8 8 28\ndirect\n0.857778 0.617827 0.626752 Si\n0.925378 0.195749 0.128766 Si\n0.643451 0.717113 0.425624 Si\n0.556440 0.694643 0.199125 Si\n0.443560 0.305357 0.800875 Si\n0.356549 0.282887 0.574376 Si\n0.074622 0.804251 0.871234 Si\n0.142222 0.382173 0.373248 Si\n0.925715 0.327614 0.860616 Sn\n0.847585 0.088706 0.651560 Sn\n0.572042 0.777329 0.887762 Sn\n0.651421 0.232799 0.358735 Sn\n0.348579 0.767201 0.641265 Sn\n0.427958 0.222671 0.112238 Sn\n0.152415 0.911294 0.348440 Sn\n0.074285 0.672386 0.139384 Sn\n0.035796 0.972658 0.178903 O\n0.915213 0.640395 0.863236 O\n0.953027 0.250716 0.374329 O\n0.908702 0.393588 0.695801 O\n0.726181 0.930021 0.379908 O\n0.855931 0.207515 0.010174 O\n0.653463 0.747736 0.676397 O\n0.807283 0.591805 0.506540 O\n0.768379 0.696513 0.128663 O\n0.710133 0.245990 0.199495 O\n0.603278 0.422763 0.854333 O\n0.563499 0.091384 0.777343 O\n0.615206 0.579678 0.327516 O\n0.577836 0.257987 0.511530 O\n0.422164 0.742013 0.488470 O\n0.384794 0.420322 0.672484 O\n0.436501 0.908616 0.222657 O\n0.396722 0.577237 0.145667 O\n0.289867 0.754010 0.800505 O\n0.231621 0.303487 0.871337 O\n0.192717 0.408195 0.493460 O\n0.346537 0.252264 0.323603 O\n0.144069 0.792485 0.989826 O\n0.273819 0.069979 0.620092 O\n0.091298 0.606412 0.304199 O\n0.046973 0.749284 0.625671 O\n0.084787 0.359605 0.136764 O\n0.964204 0.027342 0.821097 O\n",
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"volume": 571.820457831685,
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"formula_full": "Si8 Sn8 O28",
"formula_reduced": "Si2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -326.98115807,
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"updated_at": "2021-11-28T01:34:35.048000Z",
"spacegroup": 2
},
{
"id": "mp-1041741",
"created_at": "2022-09-04T14:39:21.584113Z",
"structure_string": "Mg2 Cu2 P4 O14\n1.0\n-5.442047 0.000000 0.000000\n2.044965 6.061692 0.000000\n-0.151433 -1.061705 -7.425956\nMg Cu P O\n2 2 4 14\ndirect\n0.668407 0.662222 0.352358 Mg\n0.331593 0.337778 0.647642 Mg\n0.727046 0.151513 0.816865 Cu\n0.272954 0.848487 0.183135 Cu\n0.826703 0.681515 0.901434 P\n0.173297 0.318485 0.098566 P\n0.773631 0.205090 0.384697 P\n0.226369 0.794910 0.615303 P\n0.911601 0.702198 0.100374 O\n0.088399 0.297802 0.899626 O\n0.709652 0.855774 0.864468 O\n0.290348 0.144226 0.135532 O\n0.644749 0.443157 0.834636 O\n0.355251 0.556843 0.165364 O\n0.391334 0.644611 0.561750 O\n0.608666 0.355389 0.438250 O\n0.973528 0.217852 0.526284 O\n0.026472 0.782148 0.473716 O\n0.909009 0.294945 0.204838 O\n0.391289 0.040020 0.679452 O\n0.608711 0.959980 0.320548 O\n0.090991 0.705055 0.795162 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cu-Mg-O-P",
"density": 3.549202623650019,
"density_atomic": 0.08980782017277371,
"volume": 244.96753130936762,
"volume_molar": 6.705586159885085,
"formula_full": "Mg2 Cu2 P4 O14",
"formula_reduced": "MgCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.61428983,
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"updated_at": "2021-11-28T01:34:33.253000Z",
"spacegroup": 2
},
{
"id": "mp-1045893",
"created_at": "2022-09-04T14:39:21.626924Z",
"structure_string": "Zn2 Ni9 O13\n1.0\n1.454475 4.883787 0.000000\n-1.454475 4.883787 0.000000\n0.000000 2.557547 16.219516\nZn Ni O\n2 9 13\ndirect\n0.783830 0.783830 0.229110 Zn\n0.216170 0.216170 0.770890 Zn\n0.500000 0.500000 0.500000 Ni\n0.353546 0.353546 0.041030 Ni\n0.646454 0.646454 0.958970 Ni\n0.249226 0.249226 0.418734 Ni\n0.750774 0.750774 0.581266 Ni\n0.063679 0.063679 0.123614 Ni\n0.936321 0.936321 0.876386 Ni\n0.006494 0.006494 0.334543 Ni\n0.993506 0.993506 0.665457 Ni\n0.000000 0.000000 0.000000 O\n0.139126 0.139126 0.228976 O\n0.860874 0.860874 0.771024 O\n0.703931 0.703931 0.070057 O\n0.296069 0.296069 0.929943 O\n0.416086 0.416086 0.147026 O\n0.583914 0.583914 0.852974 O\n0.373436 0.373436 0.310663 O\n0.626564 0.626564 0.689337 O\n0.615785 0.615785 0.388453 O\n0.384215 0.384215 0.611547 O\n0.871256 0.871256 0.462720 O\n0.128744 0.128744 0.537280 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ni-O-Zn",
"density": 6.248313036224064,
"density_atomic": 0.10415506163104944,
"volume": 230.42567134198126,
"volume_molar": 5.781899281412123,
"formula_full": "Zn2 Ni9 O13",
"formula_reduced": "Zn2Ni9O13",
"formula_anonymous": "A2B9C13",
"energy": -146.41546974,
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"updated_at": "2021-11-28T01:34:30.805000Z",
"spacegroup": 12
},
{
"id": "mp-22419",
"created_at": "2022-09-04T14:39:21.660977Z",
"structure_string": "Nd3 Sn3 Pd3\n1.0\n3.844255 -6.658446 0.000000\n3.844255 6.658446 0.000000\n0.000000 0.000000 4.130778\nNd Sn Pd\n3 3 3\ndirect\n0.000000 0.589389 0.000000 Nd\n0.410611 0.410611 0.000000 Nd\n0.589389 0.000000 0.000000 Nd\n0.747647 0.747647 0.500000 Sn\n0.000000 0.252353 0.500000 Sn\n0.252353 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Nd-Pd-Sn",
"density": 8.701365313819009,
"density_atomic": 0.04255940900401893,
"volume": 211.46910191234377,
"volume_molar": 14.149963312299105,
"formula_full": "Nd3 Sn3 Pd3",
"formula_reduced": "NdSnPd",
"formula_anonymous": "ABC",
"energy": -50.09000138,
"energy_per_atom": -5.565555708888889,
"energy_above_hull": null,
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"energy_uncorrected": -50.09000138,
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"updated_at": "2021-11-28T01:34:41.495000Z",
"spacegroup": 189
},
{
"id": "mp-1016648",
"created_at": "2022-09-04T14:39:21.680436Z",
"structure_string": "Mg12 B2 Mo2\n1.0\n4.532924 0.000000 0.000000\n0.000000 5.941834 0.000000\n0.000000 0.000000 11.341388\nMg B Mo\n12 2 2\ndirect\n0.000000 0.242532 0.575242 Mg\n0.000000 0.757468 0.575242 Mg\n0.000000 0.500000 0.828085 Mg\n0.500000 0.764153 0.908926 Mg\n0.500000 0.235847 0.908926 Mg\n0.500000 0.500000 0.674796 Mg\n0.000000 0.742532 0.075242 Mg\n0.000000 0.257468 0.075242 Mg\n0.000000 0.000000 0.328085 Mg\n0.500000 0.264153 0.408926 Mg\n0.500000 0.735847 0.408926 Mg\n0.500000 0.000000 0.174796 Mg\n0.500000 0.000000 0.738440 B\n0.500000 0.500000 0.238440 B\n0.000000 0.000000 0.790343 Mo\n0.000000 0.500000 0.290343 Mo\n",
"nsites": 16,
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"elements": [
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"B",
"Mo"
],
"chemical_system": "B-Mg-Mo",
"density": 2.7460890155789937,
"density_atomic": 0.052378712878708954,
"volume": 305.4676054574019,
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"formula_full": "Mg12 B2 Mo2",
"formula_reduced": "Mg6BMo",
"formula_anonymous": "ABC6",
"energy": -47.83442319,
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"updated_at": "2021-11-28T01:34:35.544000Z",
"spacegroup": 38
},
{
"id": "mp-29283",
"created_at": "2022-09-04T14:39:21.728211Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n-3.747732 3.747732 3.747732\n3.747732 -3.747732 3.747732\n3.747732 3.747732 -3.747732\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.178391 0.869812 0.691420 O\n0.821609 0.130188 0.308580 O\n0.821609 0.513029 0.691420 O\n0.178391 0.486971 0.308580 O\n0.869812 0.691420 0.178391 O\n0.130188 0.308580 0.821609 O\n0.513029 0.691420 0.821609 O\n0.486971 0.308580 0.178391 O\n0.691420 0.178391 0.869812 O\n0.308580 0.821609 0.130188 O\n0.691420 0.821609 0.513029 O\n0.308580 0.178391 0.486971 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 4.863099846242458,
"density_atomic": 0.0949870551146671,
"volume": 210.55500642541523,
"volume_molar": 6.339959432082775,
"formula_full": "Ca1 Mn7 O12",
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"formula_anonymous": "AB7C12",
"energy": -168.15883555,
"energy_per_atom": -8.4079417775,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.804000Z",
"spacegroup": 204
},
{
"id": "mp-1219804",
"created_at": "2022-09-04T14:39:21.730217Z",
"structure_string": "Pr1 Mn1 Co1 Ge2\n1.0\n-2.039095 2.039095 5.287092\n2.039095 -2.039095 5.287092\n2.039095 2.039095 -5.287092\nPr Mn Co Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Co\n0.625286 0.625286 0.000000 Ge\n0.374714 0.374714 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"density": 7.554769959594917,
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"volume": 87.93297735583893,
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"formula_full": "Pr1 Mn1 Co1 Ge2",
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"formula_anonymous": "ABCD2",
"energy": -32.82519694,
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"updated_at": "2021-11-28T01:34:42.508000Z",
"spacegroup": 119
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{
"id": "mp-1245794",
"created_at": "2022-09-04T14:39:21.734096Z",
"structure_string": "Li4 Ir4 N8\n1.0\n5.706370 0.000000 0.000000\n0.000000 6.593495 0.000000\n0.000000 0.000000 5.342943\nLi Ir N\n4 4 8\ndirect\n0.591265 0.373423 0.998654 Li\n0.408735 0.626577 0.498654 Li\n0.908735 0.873423 0.498654 Li\n0.091265 0.126577 0.998654 Li\n0.578138 0.857505 0.011823 Ir\n0.421862 0.142495 0.511823 Ir\n0.921862 0.357505 0.511823 Ir\n0.078138 0.642495 0.011823 Ir\n0.604749 0.369708 0.397467 N\n0.395251 0.630292 0.897467 N\n0.895251 0.869708 0.897467 N\n0.104749 0.130292 0.397467 N\n0.557587 0.901831 0.362056 N\n0.442413 0.098169 0.862056 N\n0.942413 0.401831 0.862056 N\n0.057587 0.598169 0.362056 N\n",
"nsites": 16,
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"elements": [
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"N"
],
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"density": 7.505966006951089,
"density_atomic": 0.0795909764156147,
"volume": 201.02781396285283,
"volume_molar": 7.566361202246207,
"formula_full": "Li4 Ir4 N8",
"formula_reduced": "LiIrN2",
"formula_anonymous": "ABC2",
"energy": -109.07670552,
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"spacegroup": 33
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{
"id": "mp-1214119",
"created_at": "2022-09-04T14:39:21.626373Z",
"structure_string": "Ca8 La4 Be4 O20\n1.0\n6.520792 0.000000 0.000000\n0.000000 7.289993 0.000000\n0.000000 0.000000 9.459160\nCa La Be O\n8 4 4 20\ndirect\n0.578950 0.528904 0.826846 Ca\n0.421050 0.471096 0.173154 Ca\n0.078950 0.471096 0.673154 Ca\n0.421050 0.028904 0.173154 Ca\n0.921050 0.528904 0.326846 Ca\n0.578950 0.971096 0.826846 Ca\n0.921050 0.971096 0.326846 Ca\n0.078950 0.028904 0.673154 Ca\n0.100111 0.750000 0.972717 La\n0.899889 0.250000 0.027283 La\n0.600111 0.250000 0.527283 La\n0.399889 0.750000 0.472717 La\n0.811613 0.750000 0.606811 Be\n0.188387 0.250000 0.393189 Be\n0.311613 0.250000 0.893189 Be\n0.688387 0.750000 0.106811 Be\n0.860503 0.750000 0.777220 O\n0.139497 0.250000 0.222780 O\n0.360503 0.250000 0.722780 O\n0.639497 0.750000 0.277220 O\n0.332428 0.750000 0.730170 O\n0.667572 0.250000 0.269830 O\n0.832428 0.250000 0.769830 O\n0.167572 0.750000 0.230170 O\n0.688564 0.561676 0.573122 O\n0.311436 0.438324 0.426878 O\n0.188564 0.438324 0.926878 O\n0.311436 0.061676 0.426878 O\n0.811436 0.561676 0.073122 O\n0.688564 0.938324 0.573122 O\n0.811436 0.938324 0.073122 O\n0.188564 0.061676 0.926878 O\n0.022838 0.750000 0.513064 O\n0.977162 0.250000 0.486936 O\n0.522838 0.250000 0.986936 O\n0.477162 0.750000 0.013064 O\n",
"nsites": 36,
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"elements": [
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],
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"volume": 449.6556245224048,
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"formula_full": "Ca8 La4 Be4 O20",
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"energy": -264.30346184,
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{
"id": "mp-1213000",
"created_at": "2022-09-04T14:39:21.638676Z",
"structure_string": "Eu2 Ag2 W4 O16\n1.0\n5.527622 5.145236 0.000000\n-5.527622 5.145236 0.000000\n0.000000 4.542716 5.926871\nEu Ag W O\n2 2 4 16\ndirect\n0.699172 0.300828 0.000000 Eu\n0.300828 0.699172 0.000000 Eu\n0.691568 0.691568 0.485727 Ag\n0.308432 0.308432 0.514273 Ag\n0.212041 0.212041 0.033042 W\n0.787959 0.787959 0.966958 W\n0.836243 0.163757 0.500000 W\n0.163757 0.836243 0.500000 W\n0.345994 0.099905 0.245527 O\n0.654006 0.900095 0.754473 O\n0.900095 0.654006 0.754473 O\n0.099905 0.345994 0.245527 O\n0.684212 0.214543 0.360116 O\n0.315788 0.785457 0.639884 O\n0.785457 0.315788 0.639884 O\n0.214543 0.684212 0.360116 O\n0.699796 0.952531 0.085463 O\n0.300204 0.047469 0.914537 O\n0.047469 0.300204 0.914537 O\n0.952531 0.699796 0.085463 O\n0.978055 0.978055 0.342996 O\n0.021945 0.021945 0.657004 O\n0.558580 0.558580 0.137452 O\n0.441420 0.441420 0.862548 O\n",
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"volume_molar": 8.45938454403334,
"formula_full": "Eu2 Ag2 W4 O16",
"formula_reduced": "EuAg(WO4)2",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:34:27.472000Z",
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},
{
"id": "mp-1229254",
"created_at": "2022-09-04T14:39:21.639399Z",
"structure_string": "B6 Pb20 Br6 O26\n1.0\n4.555689 8.489070 0.000000\n-4.555689 8.489070 0.000000\n0.000000 7.153341 15.595402\nB Pb Br O\n6 20 6 26\ndirect\n0.879158 0.726939 0.187234 B\n0.275925 0.117885 0.306240 B\n0.117885 0.275925 0.806240 B\n0.726939 0.879158 0.687234 B\n0.496208 0.999955 0.005528 B\n0.999955 0.496208 0.505528 B\n0.931627 0.856020 0.002422 Pb\n0.150646 0.065451 0.494826 Pb\n0.065451 0.150646 0.994826 Pb\n0.856020 0.931627 0.502422 Pb\n0.344920 0.835555 0.836738 Pb\n0.163096 0.653935 0.664279 Pb\n0.653935 0.163096 0.164279 Pb\n0.835555 0.344920 0.336738 Pb\n0.365829 0.678498 0.065813 Pb\n0.327957 0.618683 0.442185 Pb\n0.618683 0.327957 0.942185 Pb\n0.678498 0.365829 0.565813 Pb\n0.529127 0.143680 0.800770 Pb\n0.828545 0.480696 0.709082 Pb\n0.480696 0.828545 0.209082 Pb\n0.143680 0.529127 0.300770 Pb\n0.764970 0.674108 0.897478 Pb\n0.324622 0.240303 0.599981 Pb\n0.240303 0.324622 0.099981 Pb\n0.674108 0.764970 0.397478 Pb\n0.236740 0.537984 0.889690 Br\n0.470523 0.760531 0.607061 Br\n0.760531 0.470523 0.107061 Br\n0.537984 0.236740 0.389690 Br\n0.948469 0.046547 0.753160 Br\n0.046547 0.948469 0.253160 Br\n0.271911 0.142143 0.828565 O\n0.860358 0.727835 0.661556 O\n0.727835 0.860358 0.161556 O\n0.142143 0.271911 0.328565 O\n0.173716 0.881790 0.968045 O\n0.126222 0.822674 0.531406 O\n0.822674 0.126222 0.031406 O\n0.881790 0.173716 0.468045 O\n0.539506 0.634123 0.929229 O\n0.380642 0.453748 0.578437 O\n0.453748 0.380642 0.078437 O\n0.634123 0.539506 0.429229 O\n0.031367 0.678469 0.127661 O\n0.325294 0.970385 0.368805 O\n0.970385 0.325294 0.868805 O\n0.678469 0.031367 0.627661 O\n0.643705 0.877094 0.773321 O\n0.110593 0.360598 0.720199 O\n0.360598 0.110593 0.220199 O\n0.877094 0.643705 0.273321 O\n0.575710 0.949743 0.926934 O\n0.949743 0.575710 0.426934 O\n0.897587 0.442629 0.574898 O\n0.442629 0.897587 0.074898 O\n0.151680 0.470150 0.510856 O\n0.470150 0.151680 0.010856 O\n",
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"elements": [
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"Br",
"O"
],
"chemical_system": "B-Br-O-Pb",
"density": 7.026553508791071,
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"volume": 1206.2595178762904,
"volume_molar": 12.524594154725442,
"formula_full": "B6 Pb20 Br6 O26",
"formula_reduced": "B3Pb10Br3O13",
"formula_anonymous": "A3B3C10D13",
"energy": -360.91077482,
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"updated_at": "2021-11-28T01:34:36.343000Z",
"spacegroup": 9
},
{
"id": "mp-1213793",
"created_at": "2022-09-04T14:39:21.646737Z",
"structure_string": "Co3 P2 O16\n1.0\n6.129893 4.792452 0.000000\n-6.129893 4.792452 0.000000\n0.000000 1.106866 4.287012\nCo P O\n3 2 16\ndirect\n0.625723 0.374277 0.000000 Co\n0.374277 0.625723 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.682817 0.682817 0.366322 P\n0.317183 0.317183 0.633678 P\n0.187979 0.961355 0.152014 O\n0.812021 0.038645 0.847986 O\n0.038645 0.812021 0.847986 O\n0.961355 0.187979 0.152014 O\n0.621478 0.190007 0.249912 O\n0.378522 0.809993 0.750088 O\n0.809993 0.378522 0.750088 O\n0.190007 0.621478 0.249912 O\n0.546020 0.760927 0.205533 O\n0.453980 0.239073 0.794467 O\n0.239073 0.453980 0.794467 O\n0.760927 0.546020 0.205533 O\n0.843369 0.843369 0.375240 O\n0.156631 0.156631 0.624760 O\n0.406686 0.406686 0.280337 O\n0.593314 0.593314 0.719663 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.261584053708413,
"density_atomic": 0.08337271307533217,
"volume": 251.88097190774226,
"volume_molar": 7.22315555997157,
"formula_full": "Co3 P2 O16",
"formula_reduced": "Co3(PO8)2",
"formula_anonymous": "A2B3C16",
"energy": -130.31499209,
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"updated_at": "2021-11-28T01:34:27.651000Z",
"spacegroup": 12
}
]
}