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{
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"results": [
{
"id": "mp-754334",
"created_at": "2022-09-04T14:48:22.460380Z",
"structure_string": "Na2 Tm2 O4\n1.0\n-2.280054 2.280054 5.116794\n2.280054 -2.280054 5.116794\n2.280054 2.280054 -5.116794\nNa Tm O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.969769 0.469769 0.500000 O\n0.780231 0.780231 0.000000 O\n0.219769 0.219769 0.000000 O\n0.530231 0.030231 0.500000 O\n",
"nsites": 8,
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"elements": [
"Na",
"Tm",
"O"
],
"chemical_system": "Na-O-Tm",
"density": 6.989227535729841,
"density_atomic": 0.07518683391428915,
"volume": 106.4016076155005,
"volume_molar": 8.0095682268854,
"formula_full": "Na2 Tm2 O4",
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"formula_anonymous": "ABC2",
"energy": -56.99563344,
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},
{
"id": "mp-758196",
"created_at": "2022-09-04T14:48:22.468378Z",
"structure_string": "Mg9 As6 O24\n1.0\n-3.446549 3.446549 9.546535\n3.446549 -3.446549 9.546535\n3.446549 3.446549 -9.546535\nMg As O\n9 6 24\ndirect\n0.128330 0.631637 0.007327 Mg\n0.750000 0.250000 0.500000 Mg\n0.227982 0.227982 0.000000 Mg\n0.878997 0.871670 0.503307 Mg\n0.624310 0.121003 0.992673 Mg\n0.479522 0.979522 0.500000 Mg\n0.772018 0.772018 0.000000 Mg\n0.020478 0.520478 0.500000 Mg\n0.368363 0.375690 0.496693 Mg\n0.000000 0.000000 0.000000 As\n0.628085 0.531209 0.407175 As\n0.124034 0.220909 0.592825 As\n0.468791 0.875966 0.096875 As\n0.250000 0.750000 0.500000 As\n0.779091 0.371915 0.903125 As\n0.165011 0.902323 0.156556 O\n0.441566 0.676689 0.327878 O\n0.807262 0.620418 0.732351 O\n0.925089 0.192738 0.813156 O\n0.143823 0.452162 0.714966 O\n0.079726 0.310105 0.781579 O\n0.528526 0.298147 0.218421 O\n0.737196 0.428857 0.285034 O\n0.379582 0.111933 0.186844 O\n0.991545 0.834989 0.737313 O\n0.571143 0.856177 0.308339 O\n0.888067 0.074911 0.267649 O\n0.348811 0.113687 0.672122 O\n0.701853 0.920274 0.230379 O\n0.145763 0.917110 0.649618 O\n0.745767 0.008455 0.843444 O\n0.503855 0.854237 0.771347 O\n0.323311 0.651189 0.764876 O\n0.886313 0.558434 0.235124 O\n0.082890 0.732508 0.228653 O\n0.267492 0.496145 0.350382 O\n0.689895 0.471474 0.769621 O\n0.547838 0.262804 0.691661 O\n0.097677 0.254233 0.262687 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 3.852100122758829,
"density_atomic": 0.0859785134500442,
"volume": 453.601701576988,
"volume_molar": 7.004239220184963,
"formula_full": "Mg9 As6 O24",
"formula_reduced": "Mg3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -256.35054559,
"energy_per_atom": -6.573090912564103,
"energy_above_hull": null,
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"band_gap": 3.0323,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.729000Z",
"spacegroup": 82
},
{
"id": "mp-570268",
"created_at": "2022-09-04T14:48:24.429640Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n2.031411 6.733011 0.000000\n-2.031411 6.733011 0.000000\n0.000000 0.293163 10.194269\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.292561 0.292561 0.316873 Sb\n0.707439 0.707439 0.683127 Sb\n0.926852 0.926852 0.259470 Se\n0.636562 0.636562 0.444155 Se\n0.073148 0.073148 0.740530 Se\n0.363438 0.363438 0.555845 Se\n0.366567 0.366567 0.925200 I\n0.633433 0.633433 0.074800 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"Se",
"I"
],
"chemical_system": "I-Mn-Sb-Se",
"density": 5.496405644642396,
"density_atomic": 0.035859711500243655,
"volume": 278.8644855643095,
"volume_molar": 16.7936118503326,
"formula_full": "Mn2 Sb2 Se4 I2",
"formula_reduced": "MnSbSe2I",
"formula_anonymous": "ABCD2",
"energy": -49.7478155,
"energy_per_atom": -4.97478155,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.1018155,
"band_gap": 0.5351999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.155000Z",
"spacegroup": 12
},
{
"id": "mp-680722",
"created_at": "2022-09-04T14:48:24.447476Z",
"structure_string": "As4 Pb28 Cl8 O34\n1.0\n11.499563 6.460701 0.000000\n-11.499563 6.460701 0.000000\n0.000000 5.462263 10.124034\nAs Pb Cl O\n4 28 8 34\ndirect\n0.815374 0.459119 0.322645 As\n0.184626 0.540881 0.677355 As\n0.540881 0.184626 0.177355 As\n0.459119 0.815374 0.822645 As\n0.455241 0.282420 0.924271 Pb\n0.795394 0.959730 0.693426 Pb\n0.040270 0.204606 0.806574 Pb\n0.451623 0.841164 0.299100 Pb\n0.204606 0.040270 0.306574 Pb\n0.705031 0.548766 0.049193 Pb\n0.451234 0.294969 0.450807 Pb\n0.028800 0.198447 0.318514 Pb\n0.902901 0.296264 0.560741 Pb\n0.282420 0.455241 0.424271 Pb\n0.959730 0.795394 0.193426 Pb\n0.198447 0.028800 0.818514 Pb\n0.544759 0.717580 0.075729 Pb\n0.322706 0.925543 0.575474 Pb\n0.925543 0.322706 0.075474 Pb\n0.677294 0.074457 0.424526 Pb\n0.158836 0.548377 0.200900 Pb\n0.548377 0.158836 0.700900 Pb\n0.074457 0.677294 0.924526 Pb\n0.548766 0.705031 0.549193 Pb\n0.841164 0.451623 0.799100 Pb\n0.971200 0.801553 0.681486 Pb\n0.097099 0.703736 0.439259 Pb\n0.703736 0.097099 0.939259 Pb\n0.296264 0.902901 0.060741 Pb\n0.717580 0.544759 0.575729 Pb\n0.801553 0.971200 0.181486 Pb\n0.294969 0.451234 0.950807 Pb\n0.126456 0.126249 0.062240 Cl\n0.126249 0.126456 0.562240 Cl\n0.394705 0.365741 0.691262 Cl\n0.365741 0.394705 0.191262 Cl\n0.873751 0.873544 0.437760 Cl\n0.873544 0.873751 0.937760 Cl\n0.634259 0.605295 0.808738 Cl\n0.605295 0.634259 0.308738 Cl\n0.169221 0.884435 0.486233 O\n0.822860 0.526546 0.169668 O\n0.526546 0.822860 0.669668 O\n0.089019 0.407355 0.644804 O\n0.906928 0.621110 0.611126 O\n0.177140 0.473454 0.830332 O\n0.866976 0.133024 0.750000 O\n0.855745 0.144255 0.250000 O\n0.356360 0.643640 0.250000 O\n0.126461 0.630987 0.680631 O\n0.144255 0.855745 0.750000 O\n0.115565 0.830779 0.013767 O\n0.621110 0.906928 0.111126 O\n0.407355 0.089019 0.144804 O\n0.378890 0.093072 0.888874 O\n0.643640 0.356360 0.750000 O\n0.392225 0.117225 0.619825 O\n0.117225 0.392225 0.119825 O\n0.882775 0.607775 0.880175 O\n0.340154 0.633573 0.545947 O\n0.873539 0.369013 0.319369 O\n0.884435 0.169221 0.986233 O\n0.910981 0.592645 0.355196 O\n0.093072 0.378890 0.388874 O\n0.369013 0.873539 0.819369 O\n0.592645 0.910981 0.855196 O\n0.633573 0.340154 0.045948 O\n0.630987 0.126461 0.180631 O\n0.830779 0.115565 0.513767 O\n0.659846 0.366427 0.454053 O\n0.366427 0.659846 0.954053 O\n0.133024 0.866976 0.250000 O\n0.607775 0.882775 0.380175 O\n0.473454 0.177140 0.330332 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"As",
"Pb",
"Cl",
"O"
],
"chemical_system": "As-Cl-O-Pb",
"density": 7.648357758354693,
"density_atomic": 0.04919116971763116,
"volume": 1504.3350346165244,
"volume_molar": 12.242320714405652,
"formula_full": "As4 Pb28 Cl8 O34",
"formula_reduced": "As2Pb14Cl4O17",
"formula_anonymous": "A2B4C14D17",
"energy": -425.5366179500001,
"energy_per_atom": -5.750494837162163,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:39:35.360000Z",
"spacegroup": 15
},
{
"id": "mp-1344387",
"created_at": "2022-09-04T14:48:24.454271Z",
"structure_string": "Ba1 V13 O18\n1.0\n7.382933 0.000000 0.000000\n-2.497185 7.501229 0.000000\n-2.243171 -3.762419 6.707018\nBa V O\n1 13 18\ndirect\n0.995766 0.995908 0.000760 Ba\n0.768064 0.413960 0.630156 V\n0.394058 0.636017 0.947333 V\n0.344003 0.941383 0.421702 V\n0.231021 0.583560 0.372508 V\n0.600350 0.367873 0.053459 V\n0.657767 0.059582 0.578087 V\n0.431479 0.315990 0.488692 V\n0.926943 0.492509 0.196235 V\n0.127036 0.199444 0.303894 V\n0.570591 0.684896 0.510562 V\n0.075867 0.508684 0.801536 V\n0.878852 0.801137 0.693087 V\n0.498484 0.999242 0.000659 V\n0.607513 0.548350 0.778716 O\n0.385214 0.782025 0.674246 O\n0.051109 0.668034 0.558575 O\n0.390299 0.457022 0.223244 O\n0.621156 0.225692 0.324831 O\n0.949560 0.327261 0.442166 O\n0.736051 0.561113 0.378290 O\n0.099506 0.376601 0.054913 O\n0.162003 0.060945 0.558260 O\n0.263405 0.433696 0.622601 O\n0.903142 0.627291 0.938500 O\n0.841442 0.943472 0.445574 O\n0.681852 0.904056 0.829522 O\n0.515643 0.832247 0.263905 O\n0.211902 0.732117 0.115128 O\n0.480373 0.157736 0.732150 O\n0.315232 0.095271 0.169280 O\n0.784320 0.266887 0.891430 O\n",
"nsites": 32,
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"elements": [
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"V",
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],
"chemical_system": "Ba-O-V",
"density": 4.861942108123662,
"density_atomic": 0.08615076837634379,
"volume": 371.4418408923548,
"volume_molar": 6.9902345312727645,
"formula_full": "Ba1 V13 O18",
"formula_reduced": "BaV13O18",
"formula_anonymous": "AB13C18",
"energy": -198.74383071,
"energy_per_atom": -6.2107447096875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:13.744000Z",
"spacegroup": 1
},
{
"id": "mp-21871",
"created_at": "2022-09-04T14:48:24.458551Z",
"structure_string": "Ce4 Cr4 S12\n1.0\n3.772268 0.000000 0.000000\n0.000000 7.782304 0.000000\n0.000000 0.000000 12.915800\nCe Cr S\n4 4 12\ndirect\n0.250000 0.086997 0.827228 Ce\n0.750000 0.913003 0.172772 Ce\n0.250000 0.586997 0.672772 Ce\n0.750000 0.413003 0.327228 Ce\n0.250000 0.336996 0.052479 Cr\n0.750000 0.663004 0.947521 Cr\n0.250000 0.836996 0.447521 Cr\n0.750000 0.163004 0.552479 Cr\n0.250000 0.487244 0.892825 S\n0.750000 0.512756 0.107175 S\n0.250000 0.987244 0.607175 S\n0.750000 0.012756 0.392825 S\n0.250000 0.339620 0.493371 S\n0.750000 0.660380 0.506629 S\n0.250000 0.839620 0.006629 S\n0.750000 0.160380 0.993371 S\n0.750000 0.307669 0.714542 S\n0.250000 0.692331 0.285458 S\n0.750000 0.807669 0.785458 S\n0.250000 0.192331 0.214542 S\n",
"nsites": 20,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Ce-Cr-S",
"density": 5.050476840302933,
"density_atomic": 0.05274702296255445,
"volume": 379.16831845084727,
"volume_molar": 11.417024927217538,
"formula_full": "Ce4 Cr4 S12",
"formula_reduced": "CeCrS3",
"formula_anonymous": "ABC3",
"energy": -145.4414896,
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"spacegroup": 62
},
{
"id": "mp-541339",
"created_at": "2022-09-04T14:48:24.458935Z",
"structure_string": "Sr2 H18 Cl2 O10\n1.0\n5.964051 0.000000 0.000000\n-0.288602 -7.453208 0.000000\n-2.374317 0.044219 -7.381394\nSr H Cl O\n2 18 2 10\ndirect\n0.176244 0.041996 0.284599 Sr\n0.823756 0.958004 0.715401 Sr\n0.118900 0.313275 0.794953 H\n0.881100 0.686725 0.205047 H\n0.306803 0.195529 0.944750 H\n0.693197 0.804471 0.055250 H\n0.545503 0.294611 0.602276 H\n0.454497 0.705389 0.397724 H\n0.364130 0.188347 0.681263 H\n0.635870 0.811653 0.318737 H\n0.096867 0.712240 0.540097 H\n0.903133 0.287760 0.459903 H\n0.296300 0.829610 0.679834 H\n0.703700 0.170390 0.320166 H\n0.313573 0.821946 0.947879 H\n0.686427 0.178054 0.052121 H\n0.137446 0.711554 0.028314 H\n0.862554 0.288446 0.971686 H\n0.458789 0.323319 0.171767 H\n0.541211 0.676681 0.828233 H\n0.155685 0.494096 0.281982 Cl\n0.844315 0.505904 0.718018 Cl\n0.197571 0.197003 0.812864 O\n0.802429 0.802997 0.187136 O\n0.460620 0.177293 0.595089 O\n0.539380 0.822707 0.404911 O\n0.144479 0.837717 0.572904 O\n0.855521 0.162283 0.427096 O\n0.173253 0.834366 0.995907 O\n0.826747 0.165634 0.004093 O\n0.477026 0.197188 0.146758 O\n0.522974 0.802812 0.853242 O\n",
"nsites": 32,
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"elements": [
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"H",
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"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.147245340884859,
"density_atomic": 0.09752747958673602,
"volume": 328.1126523067872,
"volume_molar": 6.174814304151285,
"formula_full": "Sr2 H18 Cl2 O10",
"formula_reduced": "SrH9ClO5",
"formula_anonymous": "ABC5D9",
"energy": -167.51637348000003,
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"updated_at": "2021-11-28T01:39:44.473000Z",
"spacegroup": 2
},
{
"id": "mp-569807",
"created_at": "2022-09-04T14:48:24.465034Z",
"structure_string": "Rb2 Ti2 Br6\n1.0\n3.921873 -6.792884 0.000000\n3.921873 6.792884 0.000000\n0.000000 0.000000 5.908176\nRb Ti Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.671322 0.835661 0.250000 Br\n0.835661 0.164339 0.750000 Br\n0.164339 0.835661 0.250000 Br\n0.328678 0.164339 0.750000 Br\n0.164339 0.328678 0.250000 Br\n0.835661 0.671322 0.750000 Br\n",
"nsites": 10,
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"elements": [
"Rb",
"Ti",
"Br"
],
"chemical_system": "Br-Rb-Ti",
"density": 3.9356028638858804,
"density_atomic": 0.03176646258588784,
"volume": 314.79740537564516,
"volume_molar": 18.95754286054916,
"formula_full": "Rb2 Ti2 Br6",
"formula_reduced": "RbTiBr3",
"formula_anonymous": "ABC3",
"energy": -44.44833229,
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"updated_at": "2021-11-28T01:39:34.799000Z",
"spacegroup": 194
},
{
"id": "mp-16190",
"created_at": "2022-09-04T14:48:24.468308Z",
"structure_string": "Lu8 Zn10 Ge12\n1.0\n2.106702 -9.180231 0.000000\n2.106702 9.180231 0.000000\n0.000000 0.000000 15.138302\nLu Zn Ge\n8 10 12\ndirect\n0.032434 0.967566 0.736442 Lu\n0.967566 0.032434 0.236442 Lu\n0.833477 0.166523 0.697182 Lu\n0.166523 0.833477 0.197182 Lu\n0.174517 0.825483 0.556646 Lu\n0.825483 0.174517 0.056646 Lu\n0.982041 0.017959 0.501584 Lu\n0.017959 0.982041 0.001584 Lu\n0.565385 0.434615 0.313989 Zn\n0.434615 0.565385 0.813989 Zn\n0.848954 0.151046 0.373531 Zn\n0.151046 0.848954 0.873531 Zn\n0.348916 0.651084 0.519082 Zn\n0.651084 0.348916 0.019082 Zn\n0.698901 0.301099 0.376510 Zn\n0.301099 0.698901 0.876510 Zn\n0.655396 0.344604 0.726855 Zn\n0.344604 0.655396 0.226855 Zn\n0.229599 0.770401 0.733652 Ge\n0.569629 0.430371 0.591091 Ge\n0.224554 0.775446 0.016241 Ge\n0.775446 0.224554 0.516241 Ge\n0.560381 0.439619 0.145815 Ge\n0.439619 0.560381 0.645815 Ge\n0.565632 0.434368 0.871629 Ge\n0.434368 0.565632 0.371629 Ge\n0.888275 0.111725 0.884270 Ge\n0.111725 0.888275 0.384270 Ge\n0.430371 0.569629 0.091091 Ge\n0.770401 0.229599 0.233652 Ge\n",
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"elements": [
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],
"chemical_system": "Ge-Lu-Zn",
"density": 8.296333717781204,
"density_atomic": 0.0512338953921252,
"volume": 585.5498546497615,
"volume_molar": 11.754212155661348,
"formula_full": "Lu8 Zn10 Ge12",
"formula_reduced": "Lu4Zn5Ge6",
"formula_anonymous": "A4B5C6",
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"updated_at": "2021-11-28T01:39:15.814000Z",
"spacegroup": 36
},
{
"id": "mp-1245230",
"created_at": "2022-09-04T14:48:24.470770Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n8.983437 0.187484 -0.767894\n0.173569 10.492020 0.429376\n-0.711403 0.426697 10.269020\nCr Fe O\n28 4 48\ndirect\n0.181010 0.226688 0.101495 Cr\n0.873086 0.754964 0.909825 Cr\n0.225333 0.024947 0.304409 Cr\n0.636971 0.045819 0.121163 Cr\n0.737502 0.518570 0.090963 Cr\n0.347152 0.368493 0.330936 Cr\n0.117492 0.546463 0.267558 Cr\n0.389200 0.363805 0.854234 Cr\n0.115501 0.166430 0.830268 Cr\n0.785578 0.121962 0.594916 Cr\n0.953044 0.284315 0.354571 Cr\n0.553369 0.814094 0.955320 Cr\n0.112554 0.442860 0.566296 Cr\n0.449214 0.662213 0.259529 Cr\n0.366962 0.919937 0.631415 Cr\n0.892805 0.953461 0.419521 Cr\n0.072005 0.929446 0.731643 Cr\n0.698660 0.459034 0.403545 Cr\n0.628164 0.798074 0.477757 Cr\n0.701282 0.552424 0.778986 Cr\n0.539832 0.343982 0.631836 Cr\n0.238459 0.748546 0.419153 Cr\n0.662532 0.038184 0.844675 Cr\n0.943346 0.689335 0.575729 Cr\n0.958668 0.022286 0.119015 Cr\n0.353357 0.495897 0.074664 Cr\n0.030659 0.425826 0.848625 Cr\n0.200766 0.823644 0.072299 Cr\n0.223268 0.671801 0.821137 Fe\n0.513615 0.114603 0.397822 Fe\n0.712900 0.306188 0.974445 Fe\n0.824390 0.766150 0.215025 Fe\n0.916667 0.061795 0.758896 O\n0.092789 0.902127 0.373067 O\n0.215284 0.042195 0.731748 O\n0.528292 0.304003 0.452785 O\n0.140502 0.377542 0.391998 O\n0.515649 0.007119 0.970606 O\n0.069027 0.815132 0.880610 O\n0.771940 0.121575 0.010966 O\n0.916321 0.132423 0.463373 O\n0.669437 0.468746 0.604548 O\n0.814816 0.695977 0.728739 O\n0.946496 0.872717 0.598238 O\n0.061840 0.564590 0.701863 O\n0.166401 0.027021 0.088715 O\n0.899427 0.405556 0.487078 O\n0.238867 0.484206 0.898549 O\n0.983534 0.832555 0.104697 O\n0.688203 0.992995 0.485599 O\n0.518405 0.395306 0.023810 O\n0.842487 0.467173 0.930499 O\n0.806634 0.963965 0.225793 O\n0.539029 0.909123 0.750618 O\n0.325051 0.838675 0.264476 O\n0.787592 0.388166 0.242220 O\n0.290608 0.226716 0.938882 O\n0.751224 0.888570 0.949268 O\n0.626114 0.179420 0.696640 O\n0.612166 0.749085 0.148611 O\n0.037773 0.164073 0.232536 O\n0.082449 0.625844 0.456382 O\n0.585113 0.395362 0.808849 O\n0.325516 0.193388 0.267070 O\n0.907282 0.603408 0.177148 O\n0.222054 0.815173 0.674605 O\n0.425374 0.785409 0.533486 O\n0.675245 0.653752 0.931395 O\n0.070745 0.317781 0.714462 O\n0.342333 0.385434 0.651001 O\n0.616744 0.632386 0.398421 O\n0.582707 0.148017 0.221305 O\n0.229323 0.643062 0.132259 O\n0.344343 0.036867 0.485651 O\n0.498370 0.482465 0.238109 O\n0.318272 0.571627 0.372648 O\n0.828489 0.776151 0.406469 O\n0.203033 0.408950 0.159232 O\n0.015648 0.263221 0.952533 O\n0.355549 0.756896 0.959997 O\n",
"nsites": 80,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.232734884499259,
"density_atomic": 0.08332686439028336,
"volume": 960.074528009345,
"volume_molar": 7.227129934703548,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -692.04003852,
"energy_per_atom": -8.6505004815,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -594.06803852,
"band_gap": 0.4708000000000001,
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"updated_at": "2021-11-28T01:39:41.561000Z",
"spacegroup": 1
},
{
"id": "mp-1111617",
"created_at": "2022-09-04T14:48:24.537100Z",
"structure_string": "K2 Rb1 Al1 Br6\n1.0\n0.000000 5.747684 5.747684\n5.747684 0.000000 5.747684\n5.747684 5.747684 0.000000\nK Rb Al Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.780827 0.219173 0.219173 Br\n0.219173 0.219173 0.780827 Br\n0.219173 0.780827 0.780827 Br\n0.219173 0.780827 0.219173 Br\n0.780827 0.219173 0.780827 Br\n0.780827 0.780827 0.219173 Br\n",
"nsites": 10,
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"elements": [
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"Rb",
"Al",
"Br"
],
"chemical_system": "Al-Br-K-Rb",
"density": 2.9299525481572064,
"density_atomic": 0.026332455248009496,
"volume": 379.75949852818655,
"volume_molar": 22.869651550837524,
"formula_full": "K2 Rb1 Al1 Br6",
"formula_reduced": "K2RbAlBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.25027541,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:28.485000Z",
"spacegroup": 225
},
{
"id": "mp-849364",
"created_at": "2022-09-04T14:48:24.447013Z",
"structure_string": "Li4 Mn4 P4 H24 O30\n1.0\n2.447872 11.195678 0.000000\n-2.447872 11.195678 0.000000\n0.000000 0.856729 12.143590\nLi Mn P H O\n4 4 4 24 30\ndirect\n0.238539 0.974279 0.070831 Li\n0.974279 0.238539 0.570831 Li\n0.027659 0.747591 0.430035 Li\n0.747591 0.027659 0.930035 Li\n0.425051 0.069564 0.123686 Mn\n0.925018 0.568355 0.377733 Mn\n0.069564 0.425051 0.623686 Mn\n0.568355 0.925018 0.877733 Mn\n0.821077 0.504121 0.213057 P\n0.504121 0.821077 0.713057 P\n0.491125 0.171325 0.288451 P\n0.171325 0.491125 0.788451 P\n0.469125 0.560916 0.149269 H\n0.839001 0.225841 0.229636 H\n0.560916 0.469125 0.649269 H\n0.016403 0.111194 0.374735 H\n0.225841 0.839001 0.729636 H\n0.111194 0.016403 0.874735 H\n0.269365 0.959792 0.393620 H\n0.959792 0.269365 0.893620 H\n0.899855 0.628472 0.065851 H\n0.364312 0.094165 0.433237 H\n0.628472 0.899855 0.565851 H\n0.094165 0.364312 0.933237 H\n0.027148 0.732771 0.109330 H\n0.732771 0.027148 0.609330 H\n0.883992 0.981129 0.125260 H\n0.763463 0.154749 0.273751 H\n0.981129 0.883992 0.625260 H\n0.432202 0.525906 0.349604 H\n0.262142 0.723383 0.057297 H\n0.154749 0.763463 0.773751 H\n0.268897 0.736172 0.440039 H\n0.525906 0.432202 0.849604 H\n0.723383 0.262142 0.557297 H\n0.736172 0.268897 0.940039 H\n0.350002 0.708654 0.092344 O\n0.708654 0.350002 0.592344 O\n0.147505 0.012187 0.431263 O\n0.936148 0.281355 0.186054 O\n0.012187 0.147505 0.931263 O\n0.749791 0.578301 0.338350 O\n0.281355 0.936148 0.686054 O\n0.558722 0.779730 0.143729 O\n0.578301 0.749791 0.838350 O\n0.779730 0.558722 0.643729 O\n0.048836 0.397724 0.190243 O\n0.183579 0.244308 0.470455 O\n0.397724 0.048836 0.690243 O\n0.747686 0.812301 0.029967 O\n0.244308 0.183579 0.970455 O\n0.596356 0.944334 0.311277 O\n0.812301 0.747686 0.529967 O\n0.944334 0.596356 0.811277 O\n0.216533 0.433331 0.358072 O\n0.416274 0.243409 0.163431 O\n0.433331 0.216533 0.858072 O\n0.716080 0.053283 0.315573 O\n0.243409 0.416274 0.663431 O\n0.980528 0.849554 0.069769 O\n0.053283 0.716080 0.815573 O\n0.849554 0.980528 0.569769 O\n0.280943 0.650535 0.405382 O\n0.694975 0.296757 0.250159 O\n0.650535 0.280943 0.905382 O\n0.296757 0.694975 0.750159 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.184392183490483,
"density_atomic": 0.09915799580400433,
"volume": 665.6044171208904,
"volume_molar": 6.073278015726903,
"formula_full": "Li4 Mn4 P4 H24 O30",
"formula_reduced": "Li2Mn2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -413.32349603,
"energy_per_atom": -6.2624772125757575,
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"updated_at": "2021-11-28T01:39:39.661000Z",
"spacegroup": 9
}
]
}