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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=30",
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"results": [
{
"id": "mp-20156",
"created_at": "2022-09-04T14:42:06.530388Z",
"structure_string": "Na2 Nd2 Mn2 W2 O12\n1.0\n5.705781 0.000000 0.000000\n0.000000 5.584638 0.000000\n0.000000 0.013742 8.071377\nNa Nd Mn W O\n2 2 2 2 12\ndirect\n0.783980 0.251543 0.000819 Na\n0.283980 0.748457 0.999181 Na\n0.705522 0.238517 0.500765 Nd\n0.205522 0.761483 0.499235 Nd\n0.752434 0.748899 0.238892 Mn\n0.252434 0.251101 0.761108 Mn\n0.760048 0.742953 0.759184 W\n0.260048 0.257047 0.240816 W\n0.228393 0.167264 0.018912 O\n0.728393 0.832736 0.981088 O\n0.289060 0.345343 0.491733 O\n0.789060 0.654657 0.508267 O\n0.555871 0.420580 0.217480 O\n0.055871 0.579420 0.782520 O\n0.583218 0.454851 0.776545 O\n0.083218 0.545149 0.223455 O\n0.490149 0.943702 0.687078 O\n0.990149 0.056298 0.312922 O\n0.958725 0.024697 0.688206 O\n0.458725 0.975303 0.311794 O\n",
"nsites": 20,
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"elements": [
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"W",
"O"
],
"chemical_system": "Mn-Na-Nd-O-W",
"density": 6.482319428000064,
"density_atomic": 0.07776286219121577,
"volume": 257.19217935704063,
"volume_molar": 7.744237532296325,
"formula_full": "Na2 Nd2 Mn2 W2 O12",
"formula_reduced": "NaNdMnWO6",
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"energy": -168.97908857,
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"updated_at": "2021-11-28T01:35:45.928000Z",
"spacegroup": 4
},
{
"id": "mp-862549",
"created_at": "2022-09-04T14:42:06.532378Z",
"structure_string": "Li1 Ac1 Tl2\n1.0\n0.000000 3.910509 3.910509\n3.910509 0.000000 3.910509\n3.910509 3.910509 0.000000\nLi Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
"Li",
"Ac",
"Tl"
],
"chemical_system": "Ac-Li-Tl",
"density": 8.923447400187516,
"density_atomic": 0.03344491730109062,
"volume": 119.59963793570398,
"volume_molar": 18.00614636234613,
"formula_full": "Li1 Ac1 Tl2",
"formula_reduced": "LiAcTl2",
"formula_anonymous": "ABC2",
"energy": -12.00319623,
"energy_per_atom": -3.0007990575,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 7.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.759000Z",
"spacegroup": 225
},
{
"id": "mp-771251",
"created_at": "2022-09-04T14:42:06.610712Z",
"structure_string": "Li5 V2 Co5 O12\n1.0\n4.546144 2.526282 0.000000\n-4.546144 2.526282 0.000000\n0.000000 1.906908 9.672110\nLi V Co O\n5 2 5 12\ndirect\n0.828854 0.676554 0.751973 Li\n0.673129 0.828653 0.245337 Li\n0.323446 0.171146 0.248027 Li\n0.171347 0.326871 0.754663 Li\n0.077770 0.922230 0.000000 Li\n0.740518 0.259482 0.000000 V\n0.252734 0.747266 0.500000 V\n0.921992 0.078008 0.500000 Co\n0.002797 0.506374 0.246310 Co\n0.493626 0.997203 0.753690 Co\n0.580986 0.419014 0.500000 Co\n0.416527 0.583473 0.000000 Co\n0.052895 0.239916 0.116236 O\n0.760084 0.947105 0.883764 O\n0.897258 0.395779 0.614914 O\n0.604221 0.102742 0.385086 O\n0.709144 0.521468 0.117999 O\n0.478532 0.290856 0.882001 O\n0.524153 0.710896 0.621351 O\n0.289104 0.475847 0.378649 O\n0.408011 0.897277 0.114565 O\n0.102723 0.591989 0.885435 O\n0.215051 0.024903 0.622017 O\n0.975097 0.784949 0.377983 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.65835840209883,
"density_atomic": 0.10802766856256879,
"volume": 222.1653056050116,
"volume_molar": 5.57462809309082,
"formula_full": "Li5 V2 Co5 O12",
"formula_reduced": "Li5V2Co5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -162.16075944,
"energy_per_atom": -6.75669831,
"energy_above_hull": null,
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"energy_uncorrected": -142.32675944,
"band_gap": 0.2322999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:48.098000Z",
"spacegroup": 5
},
{
"id": "mp-1199448",
"created_at": "2022-09-04T14:42:06.539860Z",
"structure_string": "Ca4 Al8 Si8 O48\n1.0\n10.732675 0.000000 0.000000\n0.000000 9.427091 0.000000\n0.000000 0.314777 10.263443\nCa Al Si O\n4 8 8 48\ndirect\n0.584141 0.286996 0.960986 Ca\n0.084141 0.713004 0.039014 Ca\n0.423754 0.722913 0.541841 Ca\n0.923754 0.277087 0.458159 Ca\n0.621160 0.916061 0.095156 Al\n0.121160 0.083939 0.904844 Al\n0.383906 0.082248 0.419521 Al\n0.883906 0.917752 0.580479 Al\n0.342924 0.429143 0.104828 Al\n0.842924 0.570857 0.895172 Al\n0.655180 0.572048 0.393254 Al\n0.155180 0.427952 0.606746 Al\n0.619130 0.579327 0.080390 Si\n0.119130 0.420673 0.919610 Si\n0.378257 0.423148 0.416684 Si\n0.878257 0.576852 0.583316 Si\n0.376588 0.094319 0.098948 Si\n0.876588 0.905681 0.901052 Si\n0.644431 0.914310 0.410949 Si\n0.144431 0.085690 0.589051 Si\n0.658835 0.941083 0.254614 O\n0.158835 0.058917 0.745386 O\n0.356407 0.066672 0.250248 O\n0.856407 0.933328 0.749752 O\n0.598240 0.746091 0.045145 O\n0.098240 0.253909 0.954855 O\n0.413799 0.259331 0.451197 O\n0.913799 0.740669 0.548803 O\n0.673220 0.553263 0.226520 O\n0.173220 0.446737 0.773480 O\n0.322579 0.439540 0.270494 O\n0.822579 0.560460 0.729506 O\n0.868223 0.743863 0.957947 O\n0.368223 0.256137 0.042053 O\n0.136051 0.255296 0.548354 O\n0.636051 0.744704 0.451646 O\n0.508700 0.040511 0.039673 O\n0.008700 0.959489 0.960327 O\n0.505938 0.964328 0.463803 O\n0.005938 0.035672 0.536197 O\n0.753466 0.983654 0.985552 O\n0.253466 0.016346 0.014448 O\n0.260600 0.011670 0.514846 O\n0.760600 0.988330 0.485154 O\n0.710861 0.498111 0.974696 O\n0.210861 0.501889 0.025304 O\n0.282253 0.503025 0.518918 O\n0.782253 0.496975 0.481082 O\n0.491440 0.488304 0.055710 O\n0.991440 0.511696 0.944290 O\n0.502724 0.520966 0.440106 O\n0.002724 0.479034 0.559894 O\n0.563388 0.824550 0.749066 O\n0.063388 0.175450 0.250934 O\n0.431078 0.271788 0.695527 O\n0.931078 0.728212 0.304473 O\n0.506663 0.365547 0.724454 O\n0.006663 0.634453 0.275546 O\n0.345884 0.671829 0.759487 O\n0.845884 0.328171 0.240513 O\n0.662965 0.134055 0.723435 O\n0.162965 0.865945 0.276565 O\n0.479448 0.896413 0.795953 O\n0.979448 0.103587 0.204047 O\n0.757715 0.135562 0.967484 O\n0.257715 0.864438 0.032516 O\n0.236952 0.793862 0.342047 O\n0.736952 0.206138 0.657953 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.188852672999535,
"density_atomic": 0.06548324010048104,
"volume": 1038.433649520963,
"volume_molar": 9.19646118725845,
"formula_full": "Ca4 Al8 Si8 O48",
"formula_reduced": "CaAl2(SiO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -469.33348901,
"energy_per_atom": -6.9019630736764706,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -461.60548901,
"band_gap": 0.1187,
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"is_magnetic": true,
"total_magnetization": 15.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.940000Z",
"spacegroup": 4
},
{
"id": "mp-1026524",
"created_at": "2022-09-04T14:42:06.541805Z",
"structure_string": "Hf1 Mg14 Nb1\n1.0\n6.390221 -0.000000 -0.000000\n-3.195111 5.534094 0.000000\n0.000000 0.000000 10.000449\nHf Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.167758 0.833879 0.125000 Mg\n0.169675 0.834837 0.625000 Mg\n0.666121 0.332242 0.125000 Mg\n0.665163 0.330325 0.625000 Mg\n0.666121 0.833879 0.125000 Mg\n0.665163 0.834837 0.625000 Mg\n0.328661 0.171339 0.371451 Mg\n0.328661 0.171339 0.878549 Mg\n0.328661 0.657322 0.371451 Mg\n0.328661 0.657322 0.878549 Mg\n0.842678 0.171339 0.371451 Mg\n0.842678 0.171339 0.878549 Mg\n0.833333 0.666667 0.375962 Mg\n0.833333 0.666667 0.874038 Mg\n0.166667 0.333333 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Nb"
],
"chemical_system": "Hf-Mg-Nb",
"density": 2.8719825622589417,
"density_atomic": 0.04524161228195215,
"volume": 353.65671542131895,
"volume_molar": 13.311065756165286,
"formula_full": "Hf1 Mg14 Nb1",
"formula_reduced": "HfMg14Nb",
"formula_anonymous": "ABC14",
"energy": -40.22390571,
"energy_per_atom": -2.513994106875,
"energy_above_hull": null,
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"total_magnetization": 2.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.506000Z",
"spacegroup": 187
},
{
"id": "mp-1246308",
"created_at": "2022-09-04T14:42:06.544271Z",
"structure_string": "K1 Mg1 N1\n1.0\n-3.111419 -0.847485 1.615992\n-3.111419 1.285063 -1.295483\n-0.437738 -4.034721 -2.955285\nK Mg N\n1 1 1\ndirect\n0.425524 0.925524 0.051026 K\n0.758965 0.258965 0.550692 Mg\n0.092511 0.592511 0.550282 N\n",
"nsites": 3,
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"elements": [
"K",
"Mg",
"N"
],
"chemical_system": "K-Mg-N",
"density": 2.2715756928993236,
"density_atomic": 0.05301543175698884,
"volume": 56.587297331677775,
"volume_molar": 11.3592223253112,
"formula_full": "K1 Mg1 N1",
"formula_reduced": "KMgN",
"formula_anonymous": "ABC",
"energy": -11.68260766,
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"spacegroup": 187
},
{
"id": "mp-1216416",
"created_at": "2022-09-04T14:42:06.547455Z",
"structure_string": "Y3 Fe32 Mo4\n1.0\n0.000000 0.000000 4.732521\n-4.249200 4.280877 -2.366260\n-12.734220 -12.829388 2.366260\nY Fe Mo\n3 32 4\ndirect\n0.000272 0.000336 0.999791 Y\n0.329235 0.993997 0.335526 Y\n0.662893 0.994428 0.668642 Y\n0.349979 0.774840 0.074882 Fe\n0.680692 0.771355 0.409970 Fe\n0.013932 0.770911 0.743046 Fe\n0.983344 0.225057 0.258370 Fe\n0.318670 0.228123 0.590782 Fe\n0.651927 0.227497 0.923642 Fe\n0.760235 0.780615 0.260146 Fe\n0.093512 0.779170 0.592147 Fe\n0.426202 0.777799 0.925394 Fe\n0.573414 0.220082 0.073255 Fe\n0.908203 0.223582 0.407177 Fe\n0.241792 0.223648 0.740064 Fe\n0.167300 0.000190 0.166630 Fe\n0.498262 0.998408 0.500151 Fe\n0.831043 0.997823 0.833427 Fe\n0.666261 0.000190 0.166630 Fe\n0.999995 0.998408 0.500151 Fe\n0.333353 0.997823 0.833427 Fe\n0.000670 0.498655 0.999268 Fe\n0.330980 0.501037 0.334908 Fe\n0.665471 0.499436 0.667336 Fe\n0.498717 0.498655 0.999268 Fe\n0.835148 0.501037 0.334908 Fe\n0.166631 0.499436 0.667336 Fe\n0.093995 0.641279 0.453289 Fe\n0.427605 0.641372 0.786163 Fe\n0.119448 0.358100 0.119204 Fe\n0.453415 0.359615 0.452784 Fe\n0.786828 0.359673 0.786018 Fe\n0.213699 0.641451 0.214052 Fe\n0.547414 0.641675 0.546849 Fe\n0.880754 0.641634 0.880127 Fe\n0.571071 0.357760 0.215617 Mo\n0.910694 0.365787 0.544401 Mo\n0.244545 0.365813 0.876722 Mo\n0.762402 0.643304 0.118499 Mo\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Y",
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo-Y",
"density": 7.84449874555027,
"density_atomic": 0.07558453683721082,
"volume": 515.9785537086207,
"volume_molar": 7.967424306601369,
"formula_full": "Y3 Fe32 Mo4",
"formula_reduced": "Y3(Fe8Mo)4",
"formula_anonymous": "A3B4C32",
"energy": -334.27436903,
"energy_per_atom": -8.571137667435897,
"energy_above_hull": null,
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"energy_uncorrected": -334.27436903,
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"updated_at": "2021-11-28T01:35:32.822000Z",
"spacegroup": 8
},
{
"id": "mp-752722",
"created_at": "2022-09-04T14:42:06.547824Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n-1.208669 0.000020 6.814887\n-9.535628 -0.000053 0.269297\n-0.000053 -9.189808 -0.000036\nLi Mn Si O\n16 4 8 28\ndirect\n0.440046 0.850429 0.490550 Li\n0.440147 0.350382 0.240508 Li\n0.440072 0.850418 0.990563 Li\n0.440157 0.350377 0.740509 Li\n0.559855 0.649622 0.240497 Li\n0.559937 0.149581 0.990562 Li\n0.559855 0.649626 0.740503 Li\n0.559948 0.149576 0.490550 Li\n0.148876 0.788070 0.247610 Li\n0.148903 0.288081 0.997499 Li\n0.148857 0.788052 0.747603 Li\n0.148890 0.288076 0.497490 Li\n0.851122 0.711933 0.497495 Li\n0.851126 0.211932 0.247604 Li\n0.851109 0.711919 0.997478 Li\n0.851137 0.211929 0.747607 Li\n0.000046 0.999991 0.000997 Mn\n0.999998 0.499975 0.751241 Mn\n0.999972 0.500027 0.251222 Mn\n0.999962 0.000008 0.501018 Mn\n0.708870 0.923722 0.254883 Si\n0.708943 0.423886 0.005060 Si\n0.708853 0.923734 0.754892 Si\n0.708949 0.423895 0.505050 Si\n0.291058 0.576102 0.505066 Si\n0.291129 0.076283 0.254882 Si\n0.291059 0.576105 0.005068 Si\n0.291150 0.076267 0.754892 Si\n0.500000 0.500001 0.408724 O\n0.499976 0.000008 0.158732 O\n0.500004 0.499992 0.908722 O\n0.499999 0.000001 0.658682 O\n0.232373 0.947666 0.354852 O\n0.231636 0.447469 0.104786 O\n0.232563 0.947573 0.854926 O\n0.231668 0.447478 0.604763 O\n0.768362 0.552517 0.604677 O\n0.767562 0.052354 0.354863 O\n0.768337 0.552530 0.104697 O\n0.767445 0.052425 0.854931 O\n0.886567 0.863201 0.138099 O\n0.886165 0.363474 0.888130 O\n0.886560 0.863216 0.638113 O\n0.886132 0.363504 0.388121 O\n0.113874 0.636489 0.388131 O\n0.113419 0.136808 0.138084 O\n0.113866 0.636500 0.888125 O\n0.113442 0.136789 0.638114 O\n0.657393 0.794032 0.352318 O\n0.658360 0.293875 0.102394 O\n0.657405 0.794026 0.852312 O\n0.658372 0.293878 0.602389 O\n0.341640 0.706125 0.602385 O\n0.342610 0.205966 0.352321 O\n0.341644 0.706132 0.102390 O\n0.342598 0.205974 0.852316 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.804285125586108,
"density_atomic": 0.09424414445965115,
"volume": 594.2013726271911,
"volume_molar": 6.389936260260992,
"formula_full": "Li16 Mn4 Si8 O28",
"formula_reduced": "Li4MnSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -403.10354541,
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"updated_at": "2021-11-28T01:35:33.504000Z",
"spacegroup": 5
},
{
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{
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"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.007662 4.242807 -0.054111\n-4.323633 -4.563239 0.195871\n-2.155912 1.849791 8.522908\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.356045 0.098875 0.214286 Sr\n0.924800 0.541105 0.205542 Sr\n0.112552 0.497069 0.786510 Sr\n0.621447 0.922461 0.804330 Sr\n0.465329 0.682791 0.129734 Li\n0.560934 0.414512 0.925043 Mn\n0.013004 0.017847 0.000368 Mn\n0.512451 0.236870 0.515514 Cu\n0.463137 0.806939 0.476172 Cu\n0.971892 0.244243 0.516822 Cu\n0.177706 0.007251 0.665778 S\n0.684509 0.488454 0.643555 S\n0.327903 0.504525 0.383114 S\n0.803764 0.031538 0.351725 S\n0.206584 0.320281 0.019992 O\n0.767148 0.659230 0.984839 O\n0.718880 0.162338 0.982224 O\n0.254622 0.822002 0.048023 O\n",
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{
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"structure_string": "Mg2 Zn2\n1.0\n3.148879 0.000000 0.000000\n0.000000 4.656355 0.000000\n0.000000 0.000000 4.952332\nMg Zn\n2 2\ndirect\n0.500000 0.750000 0.195692 Mg\n0.500000 0.250000 0.804308 Mg\n0.000000 0.750000 0.679043 Zn\n0.000000 0.250000 0.320957 Zn\n",
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{
"id": "mp-1233984",
"created_at": "2022-09-04T14:42:05.261925Z",
"structure_string": "Ca1 Tb4 P4 O16\n1.0\n0.234477 -0.876794 6.467548\n6.479520 -0.412923 -1.393444\n-0.719552 8.381222 -0.997225\nCa Tb P O\n1 4 4 16\ndirect\n0.992758 0.478511 0.546687 Ca\n0.389422 0.161218 0.614095 Tb\n0.800330 0.665827 0.903272 Tb\n0.678563 0.853719 0.316874 Tb\n0.079955 0.245062 0.165545 Tb\n0.896828 0.136483 0.725902 P\n0.355961 0.737286 0.854824 P\n0.154171 0.798753 0.301388 P\n0.628027 0.342024 0.180367 P\n0.168741 0.276681 0.434287 O\n0.518275 0.764783 0.029459 O\n0.061829 0.800422 0.453226 O\n0.389870 0.267501 0.091832 O\n0.897433 0.046244 0.891946 O\n0.436199 0.571010 0.747506 O\n0.976922 0.868473 0.166637 O\n0.668556 0.514013 0.333980 O\n0.721305 0.963124 0.587517 O\n0.116631 0.648620 0.844213 O\n0.367197 0.964714 0.349016 O\n0.766948 0.421864 0.065628 O\n0.754180 0.328364 0.716833 O\n0.370857 0.940042 0.787004 O\n0.201761 0.594778 0.234375 O\n0.742699 0.170485 0.250179 O\n",
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]
}