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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12138",
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"results": [
{
"id": "mp-1247154",
"created_at": "2022-09-04T14:48:03.058131Z",
"structure_string": "Mg1 Mn1 N2\n1.0\n2.955860 0.000000 0.000000\n1.477930 4.992638 -0.065939\n0.000000 14.573798 2.329934\nMg Mn N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.759133 N\n0.000000 0.000000 0.240867 N\n",
"nsites": 4,
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"elements": [
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"Mn",
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"density": 4.7845625190913115,
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"volume": 37.22461904436768,
"volume_molar": 5.604297390563971,
"formula_full": "Mg1 Mn1 N2",
"formula_reduced": "MgMnN2",
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},
{
"id": "mp-1100367",
"created_at": "2022-09-04T14:48:03.178717Z",
"structure_string": "Ca9 Sn3 S15\n1.0\n4.498821 7.802663 0.000000\n-4.498821 7.802663 0.000000\n0.000000 5.098780 10.969250\nCa Sn S\n9 3 15\ndirect\n0.283245 0.755567 0.677845 Ca\n0.755567 0.283245 0.677845 Ca\n0.702975 0.276907 0.316986 Ca\n0.276907 0.702975 0.316986 Ca\n0.504285 0.987084 0.009229 Ca\n0.987084 0.504285 0.009229 Ca\n0.702168 0.702168 0.321511 Ca\n0.285101 0.285101 0.679185 Ca\n0.504270 0.504270 0.005115 Ca\n0.996527 0.996527 0.009342 Sn\n0.223616 0.223616 0.336112 Sn\n0.786755 0.786755 0.640491 Sn\n0.861223 0.861223 0.417499 S\n0.497612 0.497612 0.506297 S\n0.387460 0.959900 0.264456 S\n0.959900 0.387460 0.264456 S\n0.390797 0.390797 0.256972 S\n0.060951 0.060951 0.793775 S\n0.158288 0.158288 0.550543 S\n0.618206 0.618206 0.147641 S\n0.368140 0.368140 0.895801 S\n0.832777 0.273142 0.065758 S\n0.273142 0.832777 0.065758 S\n0.614542 0.614542 0.730775 S\n0.829863 0.829863 0.073739 S\n0.040692 0.614408 0.732627 S\n0.614408 0.040692 0.732627 S\n",
"nsites": 27,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.5827802114179708,
"density_atomic": 0.03506027112450252,
"volume": 770.1024303012463,
"volume_molar": 17.176537907008125,
"formula_full": "Ca9 Sn3 S15",
"formula_reduced": "Ca3SnS5",
"formula_anonymous": "AB3C5",
"energy": -137.37638452,
"energy_per_atom": -5.088014241481481,
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"is_stable": null,
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"band_gap": 1.6955,
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"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.725000Z",
"spacegroup": 8
},
{
"id": "mp-1275173",
"created_at": "2022-09-04T14:48:03.187342Z",
"structure_string": "Li1 V2 Cr1 O6\n1.0\n-0.015238 -2.847216 4.214439\n2.406210 -1.530782 -4.198233\n3.042785 1.595568 4.223131\nLi V Cr O\n1 2 1 6\ndirect\n0.717983 0.282978 0.854206 Li\n0.005882 0.007487 0.010093 V\n0.505109 0.503817 0.492003 V\n0.196233 0.798980 0.407553 Cr\n0.276377 0.106630 0.217737 O\n0.904177 0.383625 0.211415 O\n0.619575 0.738034 0.211554 O\n0.366965 0.208771 0.707404 O\n0.132435 0.617438 0.696966 O\n0.774465 0.853040 0.692665 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.217683413716388,
"density_atomic": 0.09890129024924381,
"volume": 101.11091548754045,
"volume_molar": 6.089041654384326,
"formula_full": "Li1 V2 Cr1 O6",
"formula_reduced": "LiV2CrO6",
"formula_anonymous": "ABC2D6",
"energy": -83.55261809,
"energy_per_atom": -8.355261809,
"energy_above_hull": null,
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"energy_uncorrected": -74.03161809,
"band_gap": 1.0461999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.558000Z",
"spacegroup": 1
},
{
"id": "mp-1205998",
"created_at": "2022-09-04T14:48:03.193123Z",
"structure_string": "Rb3 Tm1 F6\n1.0\n-4.806807 -4.806807 0.000000\n-4.806807 0.000000 -4.806807\n0.000000 -4.806807 -4.806807\nRb Tm F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.777337 0.777337 0.222663 F\n0.222663 0.222663 0.777337 F\n0.777337 0.222663 0.777337 F\n0.222663 0.777337 0.222663 F\n0.222663 0.777337 0.777337 F\n0.777337 0.222663 0.222663 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Tm",
"F"
],
"chemical_system": "F-Rb-Tm",
"density": 4.03182838785197,
"density_atomic": 0.045019425591906866,
"volume": 222.1263347659793,
"volume_molar": 13.376760544636092,
"formula_full": "Rb3 Tm1 F6",
"formula_reduced": "Rb3TmF6",
"formula_anonymous": "AB3C6",
"energy": -54.55784786,
"energy_per_atom": -5.455784786000001,
"energy_above_hull": null,
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"energy_uncorrected": -51.78584786,
"band_gap": 5.9785,
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"updated_at": "2021-11-28T01:38:20.795000Z",
"spacegroup": 225
},
{
"id": "mp-1042006",
"created_at": "2022-09-04T14:48:03.217517Z",
"structure_string": "Ca4 Mn4 P8 O28\n1.0\n-0.005692 0.000514 7.288973\n8.694615 6.224432 1.000937\n-3.811346 6.183301 0.636090\nCa Mn P O\n4 4 8 28\ndirect\n0.641572 0.506217 0.197598 Ca\n0.641569 0.006223 0.697640 Ca\n0.358429 0.493787 0.802402 Ca\n0.358424 0.993772 0.302358 Ca\n0.193125 0.692701 0.438545 Mn\n0.806901 0.307294 0.561466 Mn\n0.193052 0.192604 0.938435 Mn\n0.806958 0.807400 0.061562 Mn\n0.120400 0.414997 0.242477 P\n0.120423 0.915003 0.742459 P\n0.879597 0.585008 0.757521 P\n0.879576 0.084995 0.257542 P\n0.620519 0.226154 0.994075 P\n0.620560 0.726167 0.494056 P\n0.379482 0.773845 0.005929 P\n0.379441 0.273836 0.505939 P\n0.917880 0.408934 0.320869 O\n0.917900 0.908943 0.820837 O\n0.082119 0.591066 0.679130 O\n0.082100 0.091050 0.179164 O\n0.204504 0.533374 0.281030 O\n0.204481 0.033391 0.781047 O\n0.795492 0.466630 0.718969 O\n0.795513 0.966607 0.218957 O\n0.148131 0.382231 0.039776 O\n0.148172 0.882227 0.539769 O\n0.851863 0.617772 0.960222 O\n0.851824 0.117775 0.460231 O\n0.448857 0.636116 0.995825 O\n0.448867 0.136103 0.495829 O\n0.551140 0.363883 0.004176 O\n0.551119 0.863897 0.504158 O\n0.465976 0.136699 0.038523 O\n0.466061 0.636689 0.538509 O\n0.534030 0.863297 0.961481 O\n0.533944 0.363312 0.461491 O\n0.767671 0.203350 0.147112 O\n0.767647 0.703376 0.647094 O\n0.232340 0.796650 0.852883 O\n0.232350 0.296632 0.352904 O\n0.275543 0.804282 0.192934 O\n0.275534 0.304288 0.692952 O\n0.724452 0.195712 0.807069 O\n0.724466 0.695708 0.307047 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.163052223263403,
"density_atomic": 0.07790463063934554,
"volume": 564.7931276857619,
"volume_molar": 7.730144807282525,
"formula_full": "Ca4 Mn4 P8 O28",
"formula_reduced": "CaMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.63883666,
"energy_per_atom": -8.037246287727273,
"energy_above_hull": null,
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"energy_uncorrected": -327.73083666,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.947000Z",
"spacegroup": 2
},
{
"id": "mp-1305999",
"created_at": "2022-09-04T14:48:02.465853Z",
"structure_string": "Li3 Ti1 Ni4 O8\n1.0\n1.710932 -5.644164 -0.016118\n-5.122384 -1.510968 2.516075\n1.685974 -2.590020 -5.048741\nLi Ti Ni O\n3 1 4 8\ndirect\n0.999983 0.500020 0.000006 Li\n0.499943 0.500029 0.500018 Li\n0.000018 0.500002 0.500017 Li\n0.499979 0.000037 0.000034 Ti\n0.000022 0.999617 0.999810 Ni\n0.999984 0.000106 0.499927 Ni\n0.499826 0.500289 0.000012 Ni\n0.500126 0.999802 0.500151 Ni\n0.754374 0.776337 0.521642 O\n0.245690 0.223586 0.478317 O\n0.234327 0.771679 0.500073 O\n0.765828 0.228376 0.499976 O\n0.269626 0.753831 0.983952 O\n0.735161 0.764820 0.002910 O\n0.264814 0.235282 0.997079 O\n0.730299 0.246186 0.016077 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.90820113967146,
"density_atomic": 0.10961094093511047,
"volume": 145.97082976846244,
"volume_molar": 5.494105523247994,
"formula_full": "Li3 Ti1 Ni4 O8",
"formula_reduced": "Li3Ti(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -107.15705337,
"energy_per_atom": -6.697315835625,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.254000Z",
"spacegroup": 2
},
{
"id": "mp-722189",
"created_at": "2022-09-04T14:48:02.686017Z",
"structure_string": "H16 Pt2 N4 Cl4 O4\n1.0\n7.625955 0.000000 0.000000\n0.000000 6.478920 0.000000\n0.000000 0.018764 6.774453\nH Pt N Cl O\n16 2 4 4 4\ndirect\n0.250000 0.178045 0.587624 H\n0.750000 0.821955 0.412376 H\n0.250000 0.824916 0.199736 H\n0.750000 0.175084 0.800264 H\n0.934593 0.110713 0.346891 H\n0.434593 0.889287 0.653109 H\n0.065407 0.889287 0.653109 H\n0.565407 0.110713 0.346891 H\n0.927639 0.341769 0.237275 H\n0.427639 0.658231 0.762725 H\n0.072361 0.658231 0.762725 H\n0.572361 0.341769 0.237275 H\n0.929089 0.130993 0.098841 H\n0.429089 0.869007 0.901159 H\n0.070911 0.869007 0.901159 H\n0.570911 0.130993 0.098841 H\n0.250000 0.206024 0.227330 Pt\n0.750000 0.793976 0.772670 Pt\n0.979296 0.195895 0.227224 N\n0.479296 0.804105 0.772776 N\n0.020704 0.804105 0.772776 N\n0.520704 0.195895 0.227224 N\n0.250000 0.354771 0.909333 Cl\n0.750000 0.645229 0.090667 Cl\n0.250000 0.526804 0.390844 Cl\n0.750000 0.473196 0.609156 Cl\n0.250000 0.063028 0.493805 O\n0.750000 0.936972 0.506195 O\n0.250000 0.928242 0.092363 O\n0.750000 0.071758 0.907637 O\n",
"nsites": 30,
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"elements": [
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"N",
"Cl",
"O"
],
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"density": 3.3146670903367537,
"density_atomic": 0.08962933310298553,
"volume": 334.7118511473194,
"volume_molar": 6.71893960549775,
"formula_full": "H16 Pt2 N4 Cl4 O4",
"formula_reduced": "H8PtN2(ClO)2",
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"energy": -152.07926932,
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"updated_at": "2021-11-28T01:38:16.650000Z",
"spacegroup": 11
},
{
"id": "mp-1213018",
"created_at": "2022-09-04T14:48:03.665878Z",
"structure_string": "Dy1 Fe6 Sn4 Ge2\n1.0\n-2.643928 -4.579418 0.000000\n-2.643928 4.579418 0.000000\n0.000000 0.000000 -8.681603\nDy Fe Sn Ge\n1 6 4 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.767569 Fe\n0.500000 0.500000 0.232431 Fe\n0.000000 0.500000 0.767569 Fe\n0.000000 0.500000 0.232431 Fe\n0.500000 0.000000 0.767569 Fe\n0.500000 0.000000 0.232431 Fe\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.662855 Sn\n0.000000 0.000000 0.337145 Sn\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n",
"nsites": 13,
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"elements": [
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"Fe",
"Sn",
"Ge"
],
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"density": 8.828372187609068,
"density_atomic": 0.061837727829694294,
"volume": 210.22764671759882,
"volume_molar": 9.738619078284092,
"formula_full": "Dy1 Fe6 Sn4 Ge2",
"formula_reduced": "DyFe6(Sn2Ge)2",
"formula_anonymous": "AB2C4D6",
"energy": -83.14313249,
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"updated_at": "2021-11-28T01:38:24.999000Z",
"spacegroup": 191
},
{
"id": "mp-1228775",
"created_at": "2022-09-04T14:48:03.728821Z",
"structure_string": "Ba6 W2 O12\n1.0\n6.163455 0.000000 0.000000\n0.014581 6.622626 0.000000\n0.010982 0.398219 8.942146\nBa W O\n6 2 12\ndirect\n0.487972 0.402335 0.954167 Ba\n0.004457 0.994459 0.478130 Ba\n0.989928 0.032130 0.006042 Ba\n0.498163 0.430363 0.491009 Ba\n0.994255 0.507852 0.229780 Ba\n0.491230 0.921500 0.738167 Ba\n0.497179 0.991408 0.240674 W\n0.990314 0.434675 0.724845 W\n0.473077 0.991575 0.021748 O\n0.745742 0.617501 0.729612 O\n0.341022 0.739169 0.269153 O\n0.219503 0.223884 0.726341 O\n0.036049 0.444026 0.944131 O\n0.945080 0.393396 0.510345 O\n0.776943 0.210603 0.767824 O\n0.512866 0.028899 0.456454 O\n0.659974 0.255001 0.210165 O\n0.201513 0.643442 0.679307 O\n0.221640 0.154375 0.239863 O\n0.779092 0.853403 0.243244 O\n",
"nsites": 20,
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"elements": [
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"density": 6.29469016462323,
"density_atomic": 0.05479409772730303,
"volume": 365.00281653573643,
"volume_molar": 10.990491694873302,
"formula_full": "Ba6 W2 O12",
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"updated_at": "2021-11-28T01:38:29.690000Z",
"spacegroup": 1
},
{
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},
{
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{
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]
}