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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=131",
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"results": [
{
"id": "mp-1233341",
"created_at": "2022-09-04T14:40:17.616622Z",
"structure_string": "Tb4 Mg1 Al2 Fe2 O12\n1.0\n5.429365 0.054203 -0.185631\n0.047288 5.826823 0.232511\n-0.286318 0.310988 8.345332\nTb Mg Al Fe O\n4 1 2 2 12\ndirect\n0.520395 0.628738 0.280439 Tb\n0.932481 0.117920 0.293557 Tb\n0.477043 0.406411 0.730641 Tb\n0.050611 0.917595 0.720221 Tb\n0.383133 0.219684 0.115149 Mg\n0.970010 0.507735 0.546816 Al\n0.530465 0.900230 0.917861 Al\n0.969325 0.547311 0.007075 Fe\n0.487280 0.007679 0.506721 Fe\n0.328807 0.978677 0.281263 O\n0.173087 0.440276 0.210500 O\n0.656247 0.016835 0.738639 O\n0.872535 0.537377 0.757734 O\n0.745638 0.855085 0.085751 O\n0.704420 0.348238 0.464090 O\n0.164875 0.224439 0.561011 O\n0.329342 0.668052 0.895989 O\n0.294231 0.127232 0.904535 O\n0.265183 0.671184 0.561980 O\n0.813087 0.801909 0.458933 O\n0.694306 0.363105 0.121810 O\n",
"nsites": 21,
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"elements": [
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"Mg",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Mg-O-Tb",
"density": 6.418396365390928,
"density_atomic": 0.0797622362912445,
"volume": 263.28248775925016,
"volume_molar": 7.550115242519912,
"formula_full": "Tb4 Mg1 Al2 Fe2 O12",
"formula_reduced": "Tb4MgAl2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.07532987999997,
"energy_per_atom": -8.098825232380952,
"energy_above_hull": null,
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"energy_uncorrected": -157.31932988,
"band_gap": 3.007,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.383000Z",
"spacegroup": 1
},
{
"id": "mp-1233659",
"created_at": "2022-09-04T14:40:17.636233Z",
"structure_string": "Ca1 V8 O8 F8\n1.0\n-4.913475 0.168223 0.033779\n-0.101447 4.917194 -9.481525\n0.193751 -4.869772 -3.138659\nCa V O F\n1 8 8 8\ndirect\n0.000615 0.893447 0.360589 Ca\n0.483523 0.269535 0.743692 V\n0.504512 0.013128 0.488969 V\n0.523326 0.723542 0.267929 V\n0.494203 0.492681 0.009420 V\n0.985371 0.245203 0.255704 V\n0.015076 0.743596 0.787941 V\n0.995533 0.497212 0.513383 V\n0.032426 0.024422 0.939008 V\n0.833036 0.082574 0.259942 O\n0.672754 0.806770 0.536619 O\n0.696313 0.561471 0.290129 O\n0.693538 0.331688 0.019557 O\n0.290501 0.439923 0.730463 O\n0.296728 0.667979 0.005816 O\n0.300816 0.191577 0.484846 O\n0.171741 0.910163 0.711449 O\n0.805415 0.573388 0.785190 F\n0.801551 0.326203 0.534619 F\n0.806878 0.810009 0.046678 F\n0.674288 0.090118 0.777076 F\n0.368523 0.927750 0.172866 F\n0.179638 0.675782 0.483803 F\n0.206141 0.196170 0.971147 F\n0.181442 0.424419 0.239830 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"V",
"O",
"F"
],
"chemical_system": "Ca-F-O-V",
"density": 3.996377183035212,
"density_atomic": 0.08269308849236902,
"volume": 302.32272679363064,
"volume_molar": 7.282520062793069,
"formula_full": "Ca1 V8 O8 F8",
"formula_reduced": "CaV8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -196.32305608,
"energy_per_atom": -7.852922243199999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -173.53105608,
"band_gap": 0.7567999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9980383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.152000Z",
"spacegroup": 1
},
{
"id": "mp-24595",
"created_at": "2022-09-04T14:40:17.843273Z",
"structure_string": "Ca2 B5 H2 Cl1 O10\n1.0\n6.323792 0.000000 0.000000\n3.123073 5.755752 0.000000\n3.128619 0.403285 5.849628\nCa B H Cl O\n2 5 2 1 10\ndirect\n0.898406 0.451889 0.442633 Ca\n0.996135 0.005266 0.999406 Ca\n0.527557 0.475408 0.130739 B\n0.398370 0.329026 0.910996 B\n0.931459 0.549850 0.972485 B\n0.518551 0.880688 0.995402 B\n0.287751 0.449215 0.579699 B\n0.579532 0.970521 0.462991 H\n0.823113 0.928984 0.509483 H\n0.184245 0.988476 0.530904 Cl\n0.772604 0.886908 0.412866 O\n0.326191 0.450050 0.359309 O\n0.413300 0.722938 0.040127 O\n0.775619 0.420873 0.144189 O\n0.592548 0.309105 0.979091 O\n0.365921 0.105734 0.948766 O\n0.480930 0.395247 0.653444 O\n0.139997 0.505791 0.034334 O\n0.766142 0.807408 0.985272 O\n0.030430 0.487423 0.734966 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-O",
"density": 2.5867381623677446,
"density_atomic": 0.09393384446448184,
"volume": 212.91580381938243,
"volume_molar": 6.411044703144333,
"formula_full": "Ca2 B5 H2 Cl1 O10",
"formula_reduced": "Ca2B5H2ClO10",
"formula_anonymous": "AB2C2D5E10",
"energy": -150.98302888,
"energy_per_atom": -7.5491514440000005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -143.49902888,
"band_gap": 5.0182,
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"is_magnetic": false,
"total_magnetization": 0.0009762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.750000Z",
"spacegroup": 1
},
{
"id": "mp-1980704",
"created_at": "2022-09-04T14:40:17.814413Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n2.496788 4.406561 -0.331558\n-0.381817 -0.537623 10.109311\n4.988627 0.018118 -0.190918\nLi Fe Co O\n4 2 4 12\ndirect\n0.236801 0.747957 0.321324 Li\n0.430472 0.251069 0.339561 Li\n0.605025 0.750837 0.597865 Li\n0.789879 0.251109 0.613344 Li\n0.001352 0.000483 0.002343 Fe\n0.490956 0.499747 0.014016 Fe\n0.331666 0.000207 0.338173 Co\n0.827041 0.498800 0.338751 Co\n0.164992 0.500432 0.673122 Co\n0.664359 0.000404 0.674411 Co\n0.174278 0.601841 0.016394 O\n0.376942 0.102082 0.002799 O\n0.625709 0.899500 0.997029 O\n0.796145 0.395220 0.036519 O\n0.969814 0.897680 0.354873 O\n0.144545 0.386199 0.362289 O\n0.503446 0.614835 0.350157 O\n0.675841 0.102084 0.360046 O\n0.018219 0.102723 0.658120 O\n0.328174 0.898243 0.654409 O\n0.497937 0.391721 0.651503 O\n0.846406 0.606826 0.642948 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.265107891760955,
"density_atomic": 0.09962836849172985,
"volume": 220.82063907155342,
"volume_molar": 6.044604414554775,
"formula_full": "Li4 Fe2 Co4 O12",
"formula_reduced": "Li2Fe(CoO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -146.6236112,
"energy_per_atom": -6.6647096,
"energy_above_hull": null,
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"energy_uncorrected": -127.3156112,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.8436889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.069000Z",
"spacegroup": 1
},
{
"id": "mp-1233682",
"created_at": "2022-09-04T14:40:17.797694Z",
"structure_string": "Mg1 P4 H24 N8 O8\n1.0\n7.292016 -0.004753 -3.464352\n-0.105770 8.541260 -0.196290\n-0.004701 -0.172035 7.209892\nMg P H N O\n1 4 24 8 8\ndirect\n0.615969 0.187152 0.067114 Mg\n0.873032 0.485945 0.836996 P\n0.141795 0.958920 0.657779 P\n0.126137 0.534769 0.128642 P\n0.880169 0.003167 0.390877 P\n0.958712 0.222674 0.830486 H\n0.081044 0.696623 0.674047 H\n0.059945 0.795037 0.178633 H\n0.955135 0.267552 0.371880 H\n0.755476 0.242619 0.844583 H\n0.198828 0.726067 0.534629 H\n0.188910 0.778663 0.049765 H\n0.832573 0.247529 0.511208 H\n0.288526 0.443543 0.823419 H\n0.699208 0.892324 0.645592 H\n0.695727 0.581341 0.144496 H\n0.272379 0.086373 0.370614 H\n0.236748 0.448987 0.561399 H\n0.752662 0.914507 0.904710 H\n0.745450 0.569148 0.400954 H\n0.230070 0.066762 0.107508 H\n0.460789 0.456183 0.751442 H\n0.532885 0.912595 0.727838 H\n0.520887 0.561473 0.212687 H\n0.444361 0.077815 0.297617 H\n0.335211 0.289837 0.703362 H\n0.659796 0.743679 0.778065 H\n0.653188 0.731659 0.281244 H\n0.312892 0.237403 0.240394 H\n0.844320 0.290245 0.790337 N\n0.179185 0.766957 0.659177 N\n0.159633 0.729858 0.159557 N\n0.856792 0.201638 0.389863 N\n0.327820 0.411393 0.707116 N\n0.660560 0.865393 0.762331 N\n0.652910 0.610074 0.258377 N\n0.312650 0.117372 0.255436 N\n0.906120 0.554878 0.664047 O\n0.117068 0.010822 0.848722 O\n0.092217 0.476337 0.306042 O\n0.894056 0.954882 0.191705 O\n0.703734 0.546222 0.862517 O\n0.285809 0.040757 0.608338 O\n0.287215 0.464283 0.096091 O\n0.711409 0.939170 0.412364 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-P",
"density": 1.526681043023938,
"density_atomic": 0.10031169628075264,
"volume": 448.6017251074479,
"volume_molar": 6.003428297279728,
"formula_full": "Mg1 P4 H24 N8 O8",
"formula_reduced": "MgP4H24(NO)8",
"formula_anonymous": "AB4C8D8E24",
"energy": -253.80987914,
"energy_per_atom": -5.6402195364444445,
"energy_above_hull": null,
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"energy_uncorrected": -245.42587914,
"band_gap": 1.9381,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.365000Z",
"spacegroup": 1
},
{
"id": "mp-1233996",
"created_at": "2022-09-04T14:40:17.840504Z",
"structure_string": "Sm4 Mg1 Ti2 Mn2 O12\n1.0\n5.567502 0.202294 -0.029444\n0.212237 6.158524 0.084559\n-0.036100 0.101515 7.811608\nSm Mg Ti Mn O\n4 1 2 2 12\ndirect\n0.048443 0.944741 0.737424 Sm\n0.445478 0.386389 0.729926 Sm\n0.947386 0.097179 0.243883 Sm\n0.493034 0.589614 0.234656 Sm\n0.580072 0.783151 0.831552 Mg\n0.506685 0.010589 0.476651 Ti\n0.988585 0.511511 0.995013 Ti\n0.961972 0.510616 0.493798 Mn\n0.472606 0.090803 0.069027 Mn\n0.845764 0.574835 0.756054 O\n0.641415 0.055647 0.724218 O\n0.108389 0.461039 0.232364 O\n0.326468 0.940294 0.268172 O\n0.802779 0.835406 0.433423 O\n0.688620 0.339747 0.048991 O\n0.195834 0.201064 0.550795 O\n0.289368 0.675127 0.936084 O\n0.172524 0.208067 0.926348 O\n0.355185 0.732180 0.589110 O\n0.765606 0.822263 0.051342 O\n0.663783 0.313071 0.429502 O\n",
"nsites": 21,
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"elements": [
"Sm",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Sm-Ti",
"density": 6.3537386812996255,
"density_atomic": 0.07851926902293087,
"volume": 267.4502738158086,
"volume_molar": 7.669634262949246,
"formula_full": "Sm4 Mg1 Ti2 Mn2 O12",
"formula_reduced": "Sm4MgTi2Mn2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -180.01684236,
"energy_per_atom": -8.57223058857143,
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"updated_at": "2021-11-28T01:35:06.949000Z",
"spacegroup": 1
},
{
"id": "mp-780737",
"created_at": "2022-09-04T14:40:18.257045Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n5.731121 0.000000 0.000000\n-0.009394 5.742878 0.000000\n-0.002424 -0.007708 8.189806\nSr Ta N O\n4 4 4 8\ndirect\n0.003920 0.003285 0.248777 Sr\n0.513816 0.508278 0.248547 Sr\n0.488991 0.505626 0.724974 Sr\n0.978831 0.002965 0.725605 Sr\n0.497156 0.003853 0.998109 Ta\n0.494789 0.017460 0.485277 Ta\n0.999533 0.505154 0.973694 Ta\n0.997016 0.488368 0.491841 Ta\n0.002816 0.539198 0.737726 N\n0.732267 0.268768 0.501851 N\n0.231614 0.229348 0.503230 N\n0.496484 0.031318 0.230346 N\n0.510483 0.948699 0.735998 O\n0.779005 0.772424 0.462011 O\n0.779559 0.776987 0.004405 O\n0.279819 0.717554 0.003737 O\n0.278686 0.723316 0.463336 O\n0.993715 0.462598 0.229169 O\n0.720948 0.276200 0.961870 O\n0.220551 0.218602 0.961499 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ta",
"N",
"O"
],
"chemical_system": "N-O-Sr-Ta",
"density": 7.7515450453984815,
"density_atomic": 0.07419714819321674,
"volume": 269.55213895712023,
"volume_molar": 8.11640461479429,
"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -181.90825288,
"energy_per_atom": -9.095412644,
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"updated_at": "2021-11-28T01:34:51.336000Z",
"spacegroup": 1
},
{
"id": "mp-769877",
"created_at": "2022-09-04T14:40:17.909906Z",
"structure_string": "Li7 Nb2 Fe3 O16\n1.0\n5.869639 0.000000 0.000000\n-2.900293 5.197254 0.000000\n-0.101859 -0.213531 9.681522\nLi Nb Fe O\n7 2 3 16\ndirect\n0.826877 0.164588 0.791193 Li\n0.686953 0.354765 0.100244 Li\n0.993357 0.993286 0.001678 Li\n0.995159 0.994352 0.508825 Li\n0.339062 0.165778 0.792573 Li\n0.167006 0.338444 0.286524 Li\n0.338094 0.678599 0.606696 Li\n0.643711 0.289147 0.515392 Nb\n0.330910 0.660538 0.999198 Nb\n0.823658 0.649547 0.782007 Fe\n0.661057 0.823047 0.282305 Fe\n0.168431 0.831276 0.283757 Fe\n0.825607 0.156285 0.404584 O\n0.514761 0.035805 0.646011 O\n0.688436 0.369502 0.889101 O\n0.974322 0.959176 0.697450 O\n0.984549 0.979214 0.193500 O\n0.321382 0.146270 0.402819 O\n0.964526 0.505052 0.653666 O\n0.534692 0.502853 0.657577 O\n0.169120 0.330840 0.929285 O\n0.816843 0.673404 0.396355 O\n0.505750 0.544189 0.161109 O\n0.051289 0.558029 0.158544 O\n0.352391 0.694990 0.386015 O\n0.662812 0.811115 0.901946 O\n0.509507 0.974927 0.162268 O\n0.150037 0.814983 0.901537 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 3.6991046819057747,
"density_atomic": 0.09480452373444373,
"volume": 295.344556325504,
"volume_molar": 6.352166038899762,
"formula_full": "Li7 Nb2 Fe3 O16",
"formula_reduced": "Li7Nb2Fe3O16",
"formula_anonymous": "A2B3C7D16",
"energy": -194.8681168,
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"updated_at": "2021-11-28T01:35:05.152000Z",
"spacegroup": 1
},
{
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}