HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10202",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10200",
"results": [
{
"id": "mp-1186168",
"created_at": "2022-09-04T14:42:15.339341Z",
"structure_string": "Na1 Gd1 Tl2\n1.0\n0.000000 3.862131 3.862131\n3.862131 0.000000 3.862131\n3.862131 3.862131 0.000000\nNa Gd Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Gd",
"Tl"
],
"chemical_system": "Gd-Na-Tl",
"density": 8.48903044606103,
"density_atomic": 0.03471754394932157,
"volume": 115.21552347824321,
"volume_molar": 17.346102503076633,
"formula_full": "Na1 Gd1 Tl2",
"formula_reduced": "NaGdTl2",
"formula_anonymous": "ABC2",
"energy": -21.10864379,
"energy_per_atom": -5.2771609475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.10864379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0471639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.305000Z",
"spacegroup": 225
},
{
"id": "mp-1505",
"created_at": "2022-09-04T14:42:15.355380Z",
"structure_string": "Tm1 Mg1\n1.0\n3.750604 0.000000 0.000000\n0.000000 3.750604 0.000000\n0.000000 0.000000 3.750604\nTm Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tm",
"Mg"
],
"chemical_system": "Mg-Tm",
"density": 6.081920142481172,
"density_atomic": 0.0379076060202876,
"volume": 52.75986035440035,
"volume_molar": 15.886365276607123,
"formula_full": "Tm1 Mg1",
"formula_reduced": "TmMg",
"formula_anonymous": "AB",
"energy": -6.19265252,
"energy_per_atom": -3.09632626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.19265252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.575000Z",
"spacegroup": 221
},
{
"id": "mp-2439",
"created_at": "2022-09-04T14:42:15.358013Z",
"structure_string": "Zr1 Ni5\n1.0\n0.000000 3.346896 3.346896\n3.346896 0.000000 3.346896\n3.346896 3.346896 0.000000\nZr Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.750000 0.750000 Ni\n0.376028 0.871917 0.376028 Ni\n0.376028 0.376028 0.871917 Ni\n0.871917 0.376028 0.376028 Ni\n0.376028 0.376028 0.376028 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 8.519311052653425,
"density_atomic": 0.08001927316474641,
"volume": 74.98193575998866,
"volume_molar": 7.525862860065488,
"formula_full": "Zr1 Ni5",
"formula_reduced": "ZrNi5",
"formula_anonymous": "AB5",
"energy": -39.36706757,
"energy_per_atom": -6.561177928333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.36706757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7788808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.906000Z",
"spacegroup": 216
},
{
"id": "mp-1203952",
"created_at": "2022-09-04T14:42:15.359238Z",
"structure_string": "Rb4 Mg2 H24 S4 O28\n1.0\n12.592475 0.000000 0.000000\n0.000000 6.284350 0.000000\n0.000000 2.559051 8.933145\nRb Mg H S O\n4 2 24 4 28\ndirect\n0.148992 0.654115 0.627476 Rb\n0.648992 0.345885 0.872524 Rb\n0.851008 0.345885 0.372524 Rb\n0.351008 0.654115 0.127476 Rb\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.405223 0.685004 0.711131 H\n0.905223 0.314996 0.788869 H\n0.594777 0.314996 0.288869 H\n0.094777 0.685004 0.211131 H\n0.371393 0.918929 0.739056 H\n0.871393 0.081071 0.760944 H\n0.628607 0.081071 0.260944 H\n0.128607 0.918929 0.239056 H\n0.403472 0.064428 0.231390 H\n0.903472 0.935572 0.268610 H\n0.596528 0.935572 0.768610 H\n0.096528 0.064428 0.731390 H\n0.315734 0.004809 0.358672 H\n0.815734 0.995191 0.141328 H\n0.684266 0.995191 0.641328 H\n0.184266 0.004809 0.858672 H\n0.554578 0.653713 0.409258 H\n0.054578 0.346287 0.090742 H\n0.445422 0.346287 0.590742 H\n0.945422 0.653713 0.909258 H\n0.642630 0.668363 0.527746 H\n0.142630 0.331637 0.972254 H\n0.357370 0.331637 0.472254 H\n0.857370 0.668363 0.027746 H\n0.358725 0.269082 0.902806 S\n0.858725 0.730918 0.597194 S\n0.641275 0.730918 0.097194 S\n0.141275 0.269082 0.402806 S\n0.265634 0.413341 0.911142 O\n0.765634 0.586659 0.588858 O\n0.734366 0.586659 0.088858 O\n0.234366 0.413341 0.411142 O\n0.420525 0.219457 0.044512 O\n0.920525 0.780543 0.455488 O\n0.579475 0.780543 0.955488 O\n0.079475 0.219457 0.544512 O\n0.428578 0.391965 0.776293 O\n0.928578 0.608035 0.723707 O\n0.571422 0.608035 0.223707 O\n0.071422 0.391965 0.276293 O\n0.320302 0.057912 0.874021 O\n0.820302 0.942088 0.625979 O\n0.679698 0.942088 0.125979 O\n0.179698 0.057912 0.374021 O\n0.389001 0.843034 0.661697 O\n0.889001 0.156966 0.838303 O\n0.610999 0.156966 0.338303 O\n0.110999 0.843034 0.161697 O\n0.390382 0.972968 0.335421 O\n0.890382 0.027032 0.164579 O\n0.609618 0.027032 0.664579 O\n0.109618 0.972968 0.835421 O\n0.565877 0.697555 0.502067 O\n0.065877 0.302445 0.997933 O\n0.434123 0.302445 0.497933 O\n0.934123 0.697555 0.002067 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-O-Rb-S",
"density": 2.3276069069073078,
"density_atomic": 0.08770328170195955,
"volume": 706.9290771888498,
"volume_molar": 6.866494209948642,
"formula_full": "Rb4 Mg2 H24 S4 O28",
"formula_reduced": "Rb2MgH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -350.97471208,
"energy_per_atom": -5.660882452903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.73871208,
"band_gap": 5.0565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.091000Z",
"spacegroup": 14
},
{
"id": "mp-976583",
"created_at": "2022-09-04T14:42:15.359654Z",
"structure_string": "K6 Co2\n1.0\n4.052985 -7.019976 0.000000\n4.052985 7.019976 0.000000\n0.000000 0.000000 6.300012\nK Co\n6 2\ndirect\n0.178740 0.357480 0.250000 K\n0.642520 0.821260 0.250000 K\n0.178740 0.821260 0.250000 K\n0.821260 0.642520 0.750000 K\n0.357480 0.178740 0.750000 K\n0.821260 0.178740 0.750000 K\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Co"
],
"chemical_system": "Co-K",
"density": 1.63257162361818,
"density_atomic": 0.022315570333114036,
"volume": 358.49408644191425,
"volume_molar": 26.98627312726019,
"formula_full": "K6 Co2",
"formula_reduced": "K3Co",
"formula_anonymous": "AB3",
"energy": -14.95488517,
"energy_per_atom": -1.86936064625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.95488517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8245162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.306000Z",
"spacegroup": 194
},
{
"id": "mp-753925",
"created_at": "2022-09-04T14:42:15.376893Z",
"structure_string": "Nb8 V2 O24\n1.0\n-5.645340 2.943288 -4.245804\n-4.958191 6.400965 4.377084\n5.674110 2.946426 -4.284974\nNb V O\n8 2 24\ndirect\n0.017506 0.980889 0.004853 Nb\n0.517558 0.980877 0.504861 Nb\n0.254000 0.509803 0.238101 Nb\n0.753988 0.509849 0.738135 Nb\n0.742155 0.500251 0.248828 Nb\n0.242180 0.500255 0.748860 Nb\n0.020233 0.982030 0.496407 Nb\n0.520235 0.982022 0.996405 Nb\n0.551144 0.281036 0.433889 V\n0.051234 0.281028 0.933954 V\n0.550305 0.422676 0.711225 O\n0.050289 0.422647 0.211242 O\n0.207041 0.727735 0.901859 O\n0.707048 0.727716 0.401845 O\n0.055562 0.037575 0.256681 O\n0.555577 0.037597 0.756688 O\n0.232573 0.406221 0.935024 O\n0.732525 0.406275 0.435029 O\n0.297060 0.941629 0.506880 O\n0.797057 0.941591 0.006839 O\n0.089122 0.740339 0.305997 O\n0.589018 0.740454 0.806034 O\n0.981890 0.240176 0.692852 O\n0.481888 0.240156 0.192718 O\n0.739956 0.074597 0.452299 O\n0.239964 0.074597 0.952283 O\n0.806789 0.515013 0.988114 O\n0.306807 0.515003 0.488100 O\n0.002535 0.934174 0.700686 O\n0.502525 0.934185 0.200683 O\n0.872183 0.232140 0.034665 O\n0.372176 0.232129 0.534711 O\n0.490984 0.532969 0.180584 O\n0.990996 0.532959 0.680561 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nb",
"V",
"O"
],
"chemical_system": "Nb-O-V",
"density": 4.491170068575701,
"density_atomic": 0.07481611664263096,
"volume": 454.4475378534478,
"volume_molar": 8.049256002908503,
"formula_full": "Nb8 V2 O24",
"formula_reduced": "Nb4VO12",
"formula_anonymous": "AB4C12",
"energy": -315.83213398,
"energy_per_atom": -9.28918041117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.94413398,
"band_gap": 1.5973,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0007337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.549000Z",
"spacegroup": 1
},
{
"id": "mp-757909",
"created_at": "2022-09-04T14:42:15.317459Z",
"structure_string": "K8 P8 H16 O32\n1.0\n4.555355 6.248372 0.000000\n-4.555355 6.248372 0.000000\n0.000000 0.513839 14.504239\nK P H O\n8 8 16 32\ndirect\n0.859231 0.638607 0.710596 K\n0.638607 0.859231 0.210596 K\n0.392237 0.648942 0.960874 K\n0.898335 0.140618 0.953570 K\n0.648942 0.392237 0.460874 K\n0.140618 0.898335 0.453570 K\n0.361160 0.145243 0.727149 K\n0.145243 0.361160 0.227149 K\n0.874629 0.676424 0.960866 P\n0.676424 0.874629 0.460866 P\n0.361990 0.648745 0.712136 P\n0.846646 0.160080 0.714710 P\n0.648745 0.361990 0.212136 P\n0.160080 0.846646 0.214710 P\n0.375516 0.156530 0.964186 P\n0.156530 0.375516 0.464186 P\n0.634606 0.887487 0.896035 H\n0.887487 0.634606 0.396035 H\n0.488228 0.779473 0.597899 H\n0.779473 0.488228 0.097899 H\n0.116408 0.879034 0.765894 H\n0.621847 0.388955 0.779615 H\n0.879034 0.116408 0.265894 H\n0.388955 0.621847 0.279615 H\n0.761747 0.019267 0.596882 H\n0.242897 0.520447 0.579521 H\n0.019267 0.761747 0.096882 H\n0.520447 0.242897 0.079521 H\n0.101510 0.434350 0.908711 H\n0.434350 0.101510 0.408711 H\n0.025601 0.259083 0.581688 H\n0.259083 0.025601 0.081688 H\n0.772960 0.823344 0.886099 O\n0.823344 0.772960 0.386099 O\n0.960291 0.498815 0.902613 O\n0.498815 0.960291 0.402613 O\n0.433633 0.986938 0.905303 O\n0.986938 0.433633 0.405303 O\n0.644082 0.737426 0.532160 O\n0.737426 0.644082 0.032160 O\n0.375931 0.810034 0.643662 O\n0.861083 0.301889 0.641412 O\n0.810034 0.375931 0.143662 O\n0.522840 0.590698 0.776748 O\n0.301889 0.861083 0.141412 O\n0.590698 0.522840 0.276748 O\n0.690205 0.250809 0.787907 O\n0.250809 0.690205 0.287907 O\n0.178145 0.736662 0.767147 O\n0.736662 0.178145 0.267147 O\n0.344333 0.487709 0.657878 O\n0.487709 0.344333 0.157878 O\n0.782559 0.005588 0.669823 O\n0.026326 0.738811 0.001283 O\n0.005588 0.782559 0.169823 O\n0.738811 0.026326 0.501283 O\n0.162345 0.549087 0.518142 O\n0.549087 0.162345 0.018142 O\n0.292236 0.333843 0.910491 O\n0.333843 0.292236 0.410491 O\n0.143794 0.225178 0.540109 O\n0.225178 0.143794 0.040109 O\n0.020485 0.072424 0.768113 O\n0.072424 0.020485 0.268113 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.189460042809154,
"density_atomic": 0.07751146155261011,
"volume": 825.6843403289545,
"volume_molar": 7.769355188732358,
"formula_full": "K8 P8 H16 O32",
"formula_reduced": "KP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -404.82149565,
"energy_per_atom": -6.32533586953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.83749565,
"band_gap": 5.2602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.058000Z",
"spacegroup": 9
},
{
"id": "mp-1201457",
"created_at": "2022-09-04T14:42:15.319074Z",
"structure_string": "Sm6 Zn44\n1.0\n-4.451222 4.451222 10.559141\n4.451222 -4.451222 10.559141\n4.451222 4.451222 -10.559141\nSm Zn\n6 44\ndirect\n0.619461 0.619461 0.000000 Sm\n0.369461 0.869461 0.500000 Sm\n0.130539 0.630539 0.500000 Sm\n0.380539 0.380539 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.072434 0.548237 0.992761 Zn\n0.555476 0.548237 0.475803 Zn\n0.298237 0.322434 0.492761 Zn\n0.829673 0.322434 0.024197 Zn\n0.072434 0.079673 0.524197 Zn\n0.555476 0.079673 0.007239 Zn\n0.298237 0.805476 0.975803 Zn\n0.829673 0.805476 0.507239 Zn\n0.677566 0.701763 0.507239 Zn\n0.194524 0.701763 0.024197 Zn\n0.451763 0.927566 0.007239 Zn\n0.920327 0.927566 0.475803 Zn\n0.677566 0.170327 0.975803 Zn\n0.194524 0.170327 0.492761 Zn\n0.451763 0.444524 0.524197 Zn\n0.920327 0.444524 0.992761 Zn\n0.498948 0.273472 0.774524 Zn\n0.023472 0.748948 0.274524 Zn\n0.474424 0.748948 0.725476 Zn\n0.498948 0.724424 0.225476 Zn\n0.251052 0.976528 0.725476 Zn\n0.726528 0.501052 0.225476 Zn\n0.275576 0.501052 0.774524 Zn\n0.251052 0.525576 0.274524 Zn\n0.755995 0.607084 0.851089 Zn\n0.357084 0.005995 0.351089 Zn\n0.654906 0.005995 0.648911 Zn\n0.755995 0.904906 0.148911 Zn\n0.994005 0.642916 0.648911 Zn\n0.392916 0.244005 0.148911 Zn\n0.095094 0.244005 0.851089 Zn\n0.994005 0.345094 0.351089 Zn\n0.613978 0.961680 0.347702 Zn\n0.711680 0.863978 0.847702 Zn\n0.016276 0.863978 0.152298 Zn\n0.613978 0.266276 0.652298 Zn\n0.136022 0.288320 0.152298 Zn\n0.038320 0.386022 0.652298 Zn\n0.733724 0.386022 0.347702 Zn\n0.136022 0.983724 0.847702 Zn\n0.875000 0.625000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.125000 0.250000 Zn\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Sm",
"Zn"
],
"chemical_system": "Sm-Zn",
"density": 7.500871579080516,
"density_atomic": 0.05974793697339022,
"volume": 836.8489781039364,
"volume_molar": 10.079244682008124,
"formula_full": "Sm6 Zn44",
"formula_reduced": "Sm3Zn22",
"formula_anonymous": "A3B22",
"energy": -97.65781683,
"energy_per_atom": -1.9531563366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.65781683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.638000Z",
"spacegroup": 141
},
{
"id": "mp-1174246",
"created_at": "2022-09-04T14:42:15.320664Z",
"structure_string": "Li7 Co5 O12\n1.0\n5.693514 0.000000 0.000000\n-1.434718 6.244536 0.000000\n-2.822724 -1.428571 5.583267\nLi Co O\n7 5 12\ndirect\n0.758367 0.001430 0.495791 Li\n0.248731 0.320557 0.833390 Li\n0.252626 0.672837 0.164816 Li\n0.747374 0.327163 0.835184 Li\n0.241633 0.998570 0.504209 Li\n0.751269 0.679443 0.166610 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.499698 0.327356 0.327137 Co\n0.001716 0.667456 0.667819 Co\n0.998284 0.332544 0.332181 Co\n0.500302 0.672644 0.672863 Co\n0.114958 0.983200 0.757987 O\n0.639785 0.341213 0.116834 O\n0.627034 0.648312 0.436947 O\n0.131087 0.320707 0.100186 O\n0.636593 0.974333 0.754035 O\n0.136100 0.655465 0.438623 O\n0.363407 0.025667 0.245965 O\n0.863900 0.344535 0.561377 O\n0.868913 0.679293 0.899814 O\n0.372966 0.351688 0.563053 O\n0.885042 0.016800 0.242013 O\n0.360215 0.658787 0.883166 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.477477187299098,
"density_atomic": 0.12090444789445254,
"volume": 198.50386332313911,
"volume_molar": 4.980909193065606,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -150.29446794999998,
"energy_per_atom": -6.262269497916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.86046795,
"band_gap": 0.4598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.964000Z",
"spacegroup": 2
},
{
"id": "mp-1084809",
"created_at": "2022-09-04T14:42:15.325940Z",
"structure_string": "Pr3 Cd3 Cu3\n1.0\n3.832100 -6.637392 0.000000\n3.832100 6.637392 0.000000\n0.000000 0.000000 4.057725\nPr Cd Cu\n3 3 3\ndirect\n0.412327 0.000000 0.500000 Pr\n0.000000 0.412327 0.500000 Pr\n0.587673 0.587673 0.500000 Pr\n0.752929 0.000000 0.000000 Cd\n0.000000 0.752929 0.000000 Cd\n0.247071 0.247071 0.000000 Cd\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-Pr",
"density": 7.647108212843674,
"density_atomic": 0.04360091485176199,
"volume": 206.41768711961544,
"volume_molar": 13.811959635421813,
"formula_full": "Pr3 Cd3 Cu3",
"formula_reduced": "PrCdCu",
"formula_anonymous": "ABC",
"energy": -31.71882311,
"energy_per_atom": -3.524313678888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.71882311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.997000Z",
"spacegroup": 189
},
{
"id": "mp-1191312",
"created_at": "2022-09-04T14:42:15.328790Z",
"structure_string": "Si2 N6 F14\n1.0\n8.491481 0.000000 0.000000\n0.000000 8.491481 0.000000\n0.000000 0.000000 4.278443\nSi N F\n2 6 14\ndirect\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.813842 0.313842 0.500000 N\n0.186158 0.686158 0.500000 N\n0.313842 0.186158 0.500000 N\n0.686158 0.813842 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.845299 0.345299 0.000000 F\n0.154701 0.654701 0.000000 F\n0.345299 0.154701 0.000000 F\n0.654701 0.845299 0.000000 F\n0.603669 0.103669 0.745796 F\n0.396331 0.896331 0.745796 F\n0.103669 0.396331 0.745796 F\n0.896331 0.603669 0.745796 F\n0.396331 0.896331 0.254204 F\n0.603669 0.103669 0.254204 F\n0.896331 0.603669 0.254204 F\n0.103669 0.396331 0.254204 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Si",
"N",
"F"
],
"chemical_system": "F-N-Si",
"density": 2.186374003319108,
"density_atomic": 0.07131321991044859,
"volume": 308.4982003003994,
"volume_molar": 8.444634483707635,
"formula_full": "Si2 N6 F14",
"formula_reduced": "SiN3F7",
"formula_anonymous": "AB3C7",
"energy": -94.00297539,
"energy_per_atom": -4.2728625177272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.53497539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.4494989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.076000Z",
"spacegroup": 127
},
{
"id": "mp-11258",
"created_at": "2022-09-04T14:42:15.345424Z",
"structure_string": "Tb1 Au1\n1.0\n3.622075 0.000000 0.000000\n0.000000 3.622075 0.000000\n0.000000 0.000000 3.622075\nTb Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tb",
"Au"
],
"chemical_system": "Au-Tb",
"density": 12.43640647354035,
"density_atomic": 0.042087940950475404,
"volume": 47.519549658021674,
"volume_molar": 14.30847084462082,
"formula_full": "Tb1 Au1",
"formula_reduced": "TbAu",
"formula_anonymous": "AB",
"energy": -9.61636713,
"energy_per_atom": -4.808183565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.61636713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.147000Z",
"spacegroup": 221
}
]
}