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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=79",
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"results": [
{
"id": "mp-1210074",
"created_at": "2022-09-04T14:46:32.624529Z",
"structure_string": "Na2 Zn4 P4 O16\n1.0\n5.055205 -0.018530 -0.929872\n-2.633544 8.379211 -1.124026\n0.028681 -0.068227 8.947254\nNa Zn P O\n2 4 4 16\ndirect\n0.410326 0.698470 0.187712 Na\n0.589674 0.301530 0.812288 Na\n0.779908 0.386565 0.244170 Zn\n0.220092 0.613435 0.755830 Zn\n0.319011 0.109177 0.387755 Zn\n0.680989 0.890823 0.612245 Zn\n0.163589 0.258610 0.079751 P\n0.836411 0.741390 0.920249 P\n0.093178 0.749630 0.439948 P\n0.906822 0.250370 0.560052 P\n0.146094 0.131946 0.181829 O\n0.853906 0.868054 0.818171 O\n0.718104 0.117327 0.624140 O\n0.281896 0.882673 0.375860 O\n0.220996 0.200041 0.922639 O\n0.779004 0.799959 0.077361 O\n0.723462 0.243109 0.394818 O\n0.276538 0.756891 0.605182 O\n0.189254 0.226646 0.547591 O\n0.810746 0.773354 0.452409 O\n0.058013 0.590313 0.333367 O\n0.941987 0.409687 0.666633 O\n0.416050 0.412191 0.156219 O\n0.583950 0.587809 0.843781 O\n0.893141 0.307303 0.057265 O\n0.106859 0.692697 0.942735 O\n",
"nsites": 26,
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"elements": [
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"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
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"density_atomic": 0.06874194996099116,
"volume": 378.22610523492807,
"volume_molar": 8.76050324935119,
"formula_full": "Na2 Zn4 P4 O16",
"formula_reduced": "NaZn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -168.6301202,
"energy_per_atom": -6.485773853846154,
"energy_above_hull": null,
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"energy_uncorrected": -157.6381202,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:36.975000Z",
"spacegroup": 2
},
{
"id": "mp-560842",
"created_at": "2022-09-04T14:46:32.631739Z",
"structure_string": "Cd4 Si2 O8\n1.0\n0.000000 4.409253 4.409253\n4.409253 0.000000 4.409253\n4.409253 4.409253 0.000000\nCd Si O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.625000 Cd\n0.125000 0.625000 0.625000 Cd\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.890124 0.890124 0.329629 O\n0.920371 0.359876 0.359876 O\n0.359876 0.359876 0.920371 O\n0.890124 0.890124 0.890124 O\n0.359876 0.920371 0.359876 O\n0.329629 0.890124 0.890124 O\n0.359876 0.359876 0.359876 O\n0.890124 0.329629 0.890124 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-O-Si",
"density": 6.138796949959464,
"density_atomic": 0.08165879798003603,
"volume": 171.44509037988442,
"volume_molar": 7.374760477704185,
"formula_full": "Cd4 Si2 O8",
"formula_reduced": "Cd2SiO4",
"formula_anonymous": "AB2C4",
"energy": -83.4057005,
"energy_per_atom": -5.957550035714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.9097005,
"band_gap": 1.0232,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.356000Z",
"spacegroup": 227
},
{
"id": "mp-1217986",
"created_at": "2022-09-04T14:46:32.845651Z",
"structure_string": "Sr1 Cd3 S4\n1.0\n-2.839470 -2.839470 0.000000\n0.000000 2.839470 -2.839470\n8.388828 -5.549357 -8.388828\nSr Cd S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.753161 0.246839 0.259484 Cd\n0.500000 0.500000 0.500000 Cd\n0.246839 0.753161 0.740516 Cd\n0.619353 0.380647 0.858059 S\n0.873369 0.126631 0.620106 S\n0.380647 0.619353 0.141941 S\n0.126631 0.873369 0.379894 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sr",
"density": 5.102203414216747,
"density_atomic": 0.044441099243278166,
"volume": 180.01354908452274,
"volume_molar": 13.550836641177066,
"formula_full": "Sr1 Cd3 S4",
"formula_reduced": "SrCd3S4",
"formula_anonymous": "AB3C4",
"energy": -30.07773133,
"energy_per_atom": -3.75971641625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -28.06573133,
"band_gap": 1.3047,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.535000Z",
"spacegroup": 166
},
{
"id": "mp-1220705",
"created_at": "2022-09-04T14:46:32.884032Z",
"structure_string": "Nb2 Cr1 Mo2\n1.0\n0.000000 2.262433 11.167913\n1.588726 0.000000 11.167913\n1.588726 2.262433 0.000000\nNb Cr Mo\n2 1 2\ndirect\n0.798207 0.798207 0.201793 Nb\n0.409035 0.409035 0.590965 Nb\n0.004448 0.004448 0.995552 Cr\n0.594354 0.594354 0.405646 Mo\n0.193956 0.193956 0.806044 Mo\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Mo"
],
"chemical_system": "Cr-Mo-Nb",
"density": 8.887435141916605,
"density_atomic": 0.062279233208987796,
"volume": 80.28358318448961,
"volume_molar": 9.669580773083311,
"formula_full": "Nb2 Cr1 Mo2",
"formula_reduced": "Nb2CrMo2",
"formula_anonymous": "AB2C2",
"energy": -51.24843433000001,
"energy_per_atom": -10.249686866000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -51.24843433000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.652000Z",
"spacegroup": 42
},
{
"id": "mp-758576",
"created_at": "2022-09-04T14:46:32.928428Z",
"structure_string": "Li4 Nb2 V3 Fe3 O16\n1.0\n5.944154 0.047268 0.031756\n-2.931129 5.080192 -0.001556\n0.052566 0.027267 9.774285\nLi Nb V Fe O\n4 2 3 3 16\ndirect\n0.338965 0.669457 0.900383 Li\n0.997785 0.998891 0.990023 Li\n0.995991 0.997997 0.490981 Li\n0.672600 0.336287 0.399471 Li\n0.335349 0.667540 0.495239 Nb\n0.659718 0.329843 0.997927 Nb\n0.654384 0.827205 0.222357 V\n0.825887 0.646380 0.717621 V\n0.825623 0.179415 0.717556 V\n0.163520 0.815742 0.214761 Fe\n0.163638 0.347824 0.214793 Fe\n0.336741 0.168284 0.714844 Fe\n0.162102 0.831220 0.593983 O\n0.038639 0.519377 0.350359 O\n0.368534 0.684303 0.106643 O\n0.977775 0.988945 0.301812 O\n0.977337 0.988582 0.801803 O\n0.161809 0.331085 0.593956 O\n0.490424 0.966765 0.344280 O\n0.490652 0.523855 0.344269 O\n0.328630 0.164395 0.088648 O\n0.664802 0.832550 0.598260 O\n0.526916 0.486885 0.839880 O\n0.527163 0.039899 0.840092 O\n0.684799 0.342516 0.601976 O\n0.830325 0.666028 0.091697 O\n0.969650 0.484651 0.842477 O\n0.830238 0.164376 0.091747 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O-V",
"density": 4.423931988065665,
"density_atomic": 0.09443448234955573,
"volume": 296.50186354975796,
"volume_molar": 6.377056992496271,
"formula_full": "Li4 Nb2 V3 Fe3 O16",
"formula_reduced": "Li4Nb2V3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -226.30188005,
"energy_per_atom": -8.082210001785715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -203.44188005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0209177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.092000Z",
"spacegroup": 8
},
{
"id": "mp-1219432",
"created_at": "2022-09-04T14:46:32.936025Z",
"structure_string": "Sm4 Ga3 Fe31\n1.0\n4.269623 2.453910 4.150133\n-4.304973 2.488643 4.165870\n0.024870 -9.923551 8.338894\nSm Ga Fe\n4 3 31\ndirect\n0.661429 0.664557 0.330304 Sm\n0.658281 0.661370 0.830683 Sm\n0.341876 0.341760 0.169802 Sm\n0.342509 0.343149 0.672923 Sm\n0.847272 0.344609 0.172092 Ga\n0.847882 0.344198 0.671914 Ga\n0.344291 0.344439 0.424056 Ga\n0.904179 0.903291 0.451752 Fe\n0.904434 0.903202 0.951534 Fe\n0.097107 0.094430 0.047520 Fe\n0.095908 0.092223 0.547852 Fe\n0.288947 0.710953 0.501106 Fe\n0.289609 0.710434 0.000297 Fe\n0.709136 0.998566 0.144598 Fe\n0.709426 0.998446 0.644099 Fe\n0.996463 0.287777 0.355839 Fe\n0.000208 0.288915 0.855760 Fe\n0.289540 0.998327 0.354942 Fe\n0.291128 0.000960 0.854986 Fe\n0.000817 0.711597 0.144132 Fe\n0.000349 0.711738 0.644200 Fe\n0.709614 0.289286 0.998896 Fe\n0.711778 0.288923 0.498516 Fe\n0.999352 0.996871 0.250125 Fe\n0.999319 0.997199 0.750615 Fe\n0.996402 0.503233 0.497979 Fe\n0.999685 0.499836 0.998755 Fe\n0.498784 0.999989 0.999859 Fe\n0.499592 0.996841 0.499821 Fe\n0.342323 0.343722 0.923104 Fe\n0.342276 0.845941 0.171778 Fe\n0.342084 0.844902 0.671203 Fe\n0.153608 0.662079 0.328347 Fe\n0.156765 0.658819 0.829043 Fe\n0.655076 0.661551 0.075289 Fe\n0.657588 0.661675 0.576089 Fe\n0.659575 0.144108 0.329932 Fe\n0.655387 0.150084 0.830257 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Sm",
"density": 7.956224080288063,
"density_atomic": 0.07163074144008968,
"volume": 530.4984876051064,
"volume_molar": 8.407201487697543,
"formula_full": "Sm4 Ga3 Fe31",
"formula_reduced": "Sm4Ga3Fe31",
"formula_anonymous": "A3B4C31",
"energy": -292.62224072,
"energy_per_atom": -7.700585282105263,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -292.62224072,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 69.4863575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.107000Z",
"spacegroup": 1
},
{
"id": "mp-756587",
"created_at": "2022-09-04T14:46:32.723555Z",
"structure_string": "Ti8 O16\n1.0\n2.973534 -5.150311 0.000000\n2.973534 5.150311 0.000000\n0.000000 0.000000 9.068326\nTi O\n8 16\ndirect\n0.168011 0.831989 0.211176 Ti\n0.663978 0.831989 0.211176 Ti\n0.336022 0.168011 0.711176 Ti\n0.831989 0.168011 0.711176 Ti\n0.333333 0.666667 0.489720 Ti\n0.168011 0.336022 0.211176 Ti\n0.666667 0.333333 0.989720 Ti\n0.831989 0.663978 0.711176 Ti\n0.171042 0.828958 0.602691 O\n0.047648 0.523824 0.338231 O\n0.333333 0.666667 0.098871 O\n0.000000 0.000000 0.312965 O\n0.000000 0.000000 0.812965 O\n0.171042 0.342084 0.602691 O\n0.476176 0.952352 0.338231 O\n0.476176 0.523824 0.338231 O\n0.342084 0.171042 0.102691 O\n0.657916 0.828958 0.602691 O\n0.523824 0.476176 0.838231 O\n0.523824 0.047648 0.838231 O\n0.666667 0.333333 0.598871 O\n0.828958 0.657916 0.102691 O\n0.952352 0.476176 0.838231 O\n0.828958 0.171042 0.102691 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "O-Ti",
"density": 3.8197632625774283,
"density_atomic": 0.08640676752152053,
"volume": 277.7560217609407,
"volume_molar": 6.9695244165917005,
"formula_full": "Ti8 O16",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -223.69364059,
"energy_per_atom": -9.320568357916667,
"energy_above_hull": null,
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"total_magnetization": 7.3e-06,
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"updated_at": "2021-11-28T01:37:30.821000Z",
"spacegroup": 186
},
{
"id": "mp-694996",
"created_at": "2022-09-04T14:46:32.728797Z",
"structure_string": "Rb2 Ni2 W2 O6 F6\n1.0\n-2.022468 -6.011208 3.708470\n6.323353 -0.067927 3.741787\n-6.348225 0.149336 3.785666\nRb Ni W O F\n2 2 2 6 6\ndirect\n0.637516 0.137280 0.749916 Rb\n0.362645 0.862610 0.250053 Rb\n0.999748 0.500239 0.000626 Ni\n0.000049 0.499671 0.499228 Ni\n0.999985 0.999911 0.999925 W\n0.499865 0.499918 0.500043 W\n0.303960 0.803914 0.749970 O\n0.695974 0.196043 0.250081 O\n0.310678 0.433388 0.397828 O\n0.933470 0.810852 0.102269 O\n0.689266 0.566623 0.601948 O\n0.066493 0.189389 0.898173 O\n0.079650 0.579403 0.249847 F\n0.920727 0.420925 0.750068 F\n0.921180 0.845314 0.753980 F\n0.654555 0.578822 0.254186 F\n0.345404 0.421140 0.745972 F\n0.078835 0.154558 0.245886 F\n",
"nsites": 18,
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"elements": [
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"Ni",
"W",
"O",
"F"
],
"chemical_system": "F-Ni-O-Rb-W",
"density": 4.954579342903529,
"density_atomic": 0.062017993301776216,
"volume": 290.2383492547553,
"volume_molar": 9.710312184234319,
"formula_full": "Rb2 Ni2 W2 O6 F6",
"formula_reduced": "RbNiW(OF)3",
"formula_anonymous": "ABCD3E3",
"energy": -122.82182843,
"energy_per_atom": -6.823434912777778,
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"updated_at": "2021-11-28T01:37:30.642000Z",
"spacegroup": 15
},
{
"id": "mp-1368283",
"created_at": "2022-09-04T14:46:32.740916Z",
"structure_string": "Ca2 Ti4 S10\n1.0\n4.276225 0.000000 0.000000\n0.000000 6.063958 0.000000\n0.000000 0.000000 14.507536\nCa Ti S\n2 4 10\ndirect\n0.500000 0.128113 0.000000 Ca\n0.000000 0.871887 0.500000 Ca\n0.000000 0.601660 0.846663 Ti\n0.500000 0.398340 0.653337 Ti\n0.500000 0.398340 0.346663 Ti\n0.000000 0.601660 0.153337 Ti\n0.500000 0.538499 0.500000 S\n0.000000 0.461501 0.000000 S\n0.500000 0.425722 0.824866 S\n0.000000 0.574278 0.675134 S\n0.500000 0.425722 0.175134 S\n0.000000 0.574278 0.324866 S\n0.000000 0.951231 0.123953 S\n0.500000 0.048769 0.376047 S\n0.500000 0.048769 0.623953 S\n0.000000 0.951231 0.876047 S\n",
"nsites": 16,
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"elements": [
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"Ti",
"S"
],
"chemical_system": "Ca-S-Ti",
"density": 2.6143358348664805,
"density_atomic": 0.04253139161109572,
"volume": 376.1927224555209,
"volume_molar": 14.159284546967246,
"formula_full": "Ca2 Ti4 S10",
"formula_reduced": "CaTi2S5",
"formula_anonymous": "AB2C5",
"energy": -103.75289377,
"energy_per_atom": -6.484555860625,
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"updated_at": "2021-11-28T01:37:30.796000Z",
"spacegroup": 59
},
{
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{
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{
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