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=-is_theoretical&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12157",
"results": [
{
"id": "mp-21133",
"created_at": "2022-09-04T14:42:55.810746Z",
"structure_string": "Np1 Mn2 Ge2\n1.0\n-1.997886 1.997886 5.112293\n1.997886 -1.997886 5.112293\n1.997886 1.997886 -5.112293\nNp Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.624928 0.624928 0.000000 Ge\n0.375072 0.375072 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Np",
"density": 10.012322406794992,
"density_atomic": 0.06125659736229038,
"volume": 81.62386118883587,
"volume_molar": 9.83100762907741,
"formula_full": "Np1 Mn2 Ge2",
"formula_reduced": "Np(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -39.98236878,
"energy_per_atom": -7.996473756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98236878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7170695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.619000Z",
"spacegroup": 139
},
{
"id": "mp-30392",
"created_at": "2022-09-04T14:42:55.837373Z",
"structure_string": "Li2 In1 Au1\n1.0\n0.000000 3.275246 3.275246\n3.275246 0.000000 3.275246\n3.275246 3.275246 0.000000\nLi In Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Au"
],
"chemical_system": "Au-In-Li",
"density": 7.6959193141062645,
"density_atomic": 0.05692436843668377,
"volume": 70.26867596166917,
"volume_molar": 10.579196441500004,
"formula_full": "Li2 In1 Au1",
"formula_reduced": "Li2InAu",
"formula_anonymous": "ABC2",
"energy": -11.75111652,
"energy_per_atom": -2.93777913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.75111652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.617000Z",
"spacegroup": 216
},
{
"id": "mp-1078527",
"created_at": "2022-09-04T14:43:06.181926Z",
"structure_string": "Th3 Al3 Pd3\n1.0\n3.664173 -6.346534 0.000000\n3.664173 6.346534 0.000000\n0.000000 0.000000 4.200226\nTh Al Pd\n3 3 3\ndirect\n0.418270 0.418270 0.500000 Th\n0.581730 0.000000 0.500000 Th\n0.000000 0.581730 0.500000 Th\n0.767207 0.767207 0.000000 Al\n0.232793 0.000000 0.000000 Al\n0.000000 0.232793 0.000000 Al\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Th",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Th",
"density": 9.31903025103625,
"density_atomic": 0.04607096123640975,
"volume": 195.35081879054272,
"volume_molar": 13.071445870421124,
"formula_full": "Th3 Al3 Pd3",
"formula_reduced": "ThAlPd",
"formula_anonymous": "ABC",
"energy": -56.2964539,
"energy_per_atom": -6.255161544444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.2964539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.565000Z",
"spacegroup": 189
},
{
"id": "mp-17666",
"created_at": "2022-09-04T14:43:03.467251Z",
"structure_string": "Nd6 Os2 O14\n1.0\n3.766762 -5.488362 0.000000\n3.766762 5.488362 0.000000\n0.000000 0.000000 7.616674\nNd Os O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.474567 0.920907 0.750000 Nd\n0.525433 0.079093 0.250000 Nd\n0.920907 0.474567 0.750000 Nd\n0.079093 0.525433 0.250000 Nd\n0.500000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.583414 0.583414 0.750000 O\n0.416586 0.416586 0.250000 O\n0.842819 0.106683 0.750000 O\n0.157181 0.893317 0.250000 O\n0.106683 0.842819 0.750000 O\n0.893317 0.157181 0.250000 O\n0.439492 0.188536 0.961665 O\n0.560508 0.811464 0.461665 O\n0.188536 0.439492 0.961665 O\n0.811464 0.560508 0.461665 O\n0.439492 0.188536 0.538335 O\n0.560508 0.811464 0.038335 O\n0.811464 0.560508 0.038335 O\n0.188536 0.439492 0.538335 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Os",
"O"
],
"chemical_system": "Nd-O-Os",
"density": 7.75053458049537,
"density_atomic": 0.06985803864638815,
"volume": 314.9243870324072,
"volume_molar": 8.620540852117614,
"formula_full": "Nd6 Os2 O14",
"formula_reduced": "Nd3OsO7",
"formula_anonymous": "AB3C7",
"energy": -188.35656599,
"energy_per_atom": -8.561662090454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.73856598999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0004465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.009000Z",
"spacegroup": 63
},
{
"id": "mp-1195180",
"created_at": "2022-09-04T14:42:58.760209Z",
"structure_string": "La4 B10 H18 C8 O30\n1.0\n-0.030391 0.000000 6.538317\n-10.897877 0.000000 0.000000\n-5.448939 -10.178970 0.000000\nLa B H C O\n4 10 18 8 30\ndirect\n0.338277 0.861610 0.524935 La\n0.838277 0.386544 0.475065 La\n0.168173 0.945205 0.864381 La\n0.668173 0.809586 0.135619 La\n0.822795 0.995118 0.595777 B\n0.322795 0.590895 0.404223 B\n0.714034 0.993221 0.807716 B\n0.214034 0.800937 0.192284 B\n0.476108 0.080411 0.614295 B\n0.976108 0.694706 0.385705 B\n0.870236 0.796359 0.533964 B\n0.370236 0.330323 0.466036 B\n0.132945 0.142107 0.487958 B\n0.632945 0.630065 0.512042 B\n0.575980 0.564301 0.811392 H\n0.075980 0.375693 0.188608 H\n0.755337 0.629457 0.885757 H\n0.255337 0.515214 0.114243 H\n0.574256 0.502031 0.984788 H\n0.074256 0.486818 0.015212 H\n0.206377 0.408154 0.856786 H\n0.706377 0.264941 0.143214 H\n0.176274 0.493501 0.680640 H\n0.676274 0.174140 0.319360 H\n0.957410 0.446872 0.782052 H\n0.457410 0.228924 0.217948 H\n0.132636 0.126762 0.305598 H\n0.632636 0.432360 0.694402 H\n0.958839 0.129813 0.119180 H\n0.458839 0.248993 0.880820 H\n0.187379 0.099386 0.115424 H\n0.687379 0.214810 0.884576 H\n0.453436 0.707070 0.875580 C\n0.953436 0.582651 0.124420 C\n0.107945 0.276150 0.776047 C\n0.607945 0.052196 0.223953 C\n0.597726 0.593697 0.888739 C\n0.097726 0.482436 0.111261 C\n0.114045 0.414790 0.775007 C\n0.614045 0.189797 0.224993 C\n0.932708 0.887711 0.575982 O\n0.432708 0.463693 0.424018 O\n0.854351 0.957907 0.737013 O\n0.354351 0.694920 0.262987 O\n0.602092 0.997979 0.570602 O\n0.102092 0.568581 0.429398 O\n0.779019 0.979294 0.924348 O\n0.279019 0.903643 0.075652 O\n0.520037 0.040438 0.754908 O\n0.020037 0.795346 0.245092 O\n0.019765 0.765669 0.466304 O\n0.519765 0.231973 0.533696 O\n0.257439 0.052749 0.607780 O\n0.757439 0.660529 0.392220 O\n0.181580 0.294068 0.440523 O\n0.681580 0.734591 0.559477 O\n0.199690 0.096466 0.391918 O\n0.699690 0.488384 0.608082 O\n0.914764 0.132977 0.512201 O\n0.414764 0.645179 0.487799 O\n0.458563 0.750216 0.961237 O\n0.958563 0.711453 0.038763 O\n0.324245 0.759208 0.780767 O\n0.824245 0.539975 0.219233 O\n0.211166 0.175059 0.862973 O\n0.711166 0.038031 0.137027 O\n0.000969 0.260346 0.691487 O\n0.500969 0.951833 0.308513 O\n0.094615 0.155029 0.138679 O\n0.594615 0.293708 0.861321 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"La",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-H-La-O",
"density": 2.8800375091408696,
"density_atomic": 0.09651311455980711,
"volume": 725.290032543945,
"volume_molar": 6.239712382578026,
"formula_full": "La4 B10 H18 C8 O30",
"formula_reduced": "La2B5H9C4O15",
"formula_anonymous": "A2B4C5D9E15",
"energy": -514.86537144,
"energy_per_atom": -7.355219592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.25537144,
"band_gap": 4.3991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1213843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.271000Z",
"spacegroup": 9
},
{
"id": "mp-865024",
"created_at": "2022-09-04T14:43:05.534359Z",
"structure_string": "Mn4 P8 H8 O28\n1.0\n-7.214408 -0.000050 -0.038430\n0.000056 7.932252 -0.000105\n1.805773 0.000137 -9.382768\nMn P H O\n4 8 8 28\ndirect\n0.500333 0.500369 0.000254 Mn\n0.000498 0.999644 0.500078 Mn\n0.999985 0.999914 0.999976 Mn\n0.499918 0.500040 0.499865 Mn\n0.667918 0.122251 0.186669 P\n0.167910 0.622215 0.186635 P\n0.332122 0.122222 0.313311 P\n0.832074 0.622141 0.313297 P\n0.667977 0.877783 0.686721 P\n0.167885 0.377766 0.686641 P\n0.332088 0.877833 0.813311 P\n0.832064 0.377779 0.813334 P\n0.703738 0.796397 0.144082 H\n0.203711 0.296308 0.144089 H\n0.296261 0.796309 0.355912 H\n0.796285 0.296263 0.355900 H\n0.703750 0.203687 0.644105 H\n0.203772 0.703614 0.644091 H\n0.296229 0.203726 0.855888 H\n0.796205 0.703636 0.855966 H\n0.499988 0.030093 0.249987 O\n0.000014 0.530087 0.249994 O\n0.499981 0.969903 0.749976 O\n0.999970 0.469903 0.749989 O\n0.594646 0.274734 0.102242 O\n0.094679 0.774754 0.102289 O\n0.405284 0.274752 0.397689 O\n0.905263 0.774617 0.397744 O\n0.594712 0.725321 0.602257 O\n0.094639 0.225296 0.602202 O\n0.405238 0.725275 0.897666 O\n0.905300 0.225287 0.897741 O\n0.754783 0.981810 0.111954 O\n0.254787 0.481829 0.111906 O\n0.245244 0.981802 0.388054 O\n0.745114 0.481702 0.387902 O\n0.754875 0.018207 0.612025 O\n0.254749 0.518214 0.611912 O\n0.245160 0.018238 0.887994 O\n0.745205 0.518220 0.888052 O\n0.183097 0.174209 0.174602 O\n0.683113 0.674239 0.174564 O\n0.816819 0.174119 0.325468 O\n0.316851 0.674193 0.325415 O\n0.183116 0.825771 0.674566 O\n0.683121 0.325810 0.674582 O\n0.816726 0.825875 0.825673 O\n0.316794 0.325848 0.825428 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 2.853347481049897,
"density_atomic": 0.08930341222391305,
"volume": 537.4934597084398,
"volume_molar": 6.74346098321586,
"formula_full": "Mn4 P8 H8 O28",
"formula_reduced": "MnP2H2O7",
"formula_anonymous": "AB2C2D7",
"energy": -355.36893525,
"energy_per_atom": -7.403519484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.46093525,
"band_gap": 3.8366,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.096000Z",
"spacegroup": 15
},
{
"id": "mp-608314",
"created_at": "2022-09-04T14:42:55.476604Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.400969 0.000000 0.000000\n0.000000 9.413748 0.000000\n0.000000 0.000000 12.981886\nRb Zn Cl\n8 4 16\ndirect\n0.750000 0.869166 0.091493 Rb\n0.750000 0.015002 0.679465 Rb\n0.750000 0.515002 0.820535 Rb\n0.750000 0.369166 0.408507 Rb\n0.250000 0.130834 0.908507 Rb\n0.250000 0.984998 0.320535 Rb\n0.250000 0.484998 0.179465 Rb\n0.250000 0.630834 0.591493 Rb\n0.750000 0.775249 0.422377 Zn\n0.250000 0.724751 0.922377 Zn\n0.250000 0.224751 0.577623 Zn\n0.750000 0.275249 0.077623 Zn\n0.250000 0.483219 0.917251 Cl\n0.999889 0.316186 0.657397 Cl\n0.250000 0.818760 0.086114 Cl\n0.250000 0.318760 0.413886 Cl\n0.750000 0.681240 0.586114 Cl\n0.499889 0.683814 0.342603 Cl\n0.250000 0.983219 0.582749 Cl\n0.000111 0.183814 0.157397 Cl\n0.750000 0.516781 0.082749 Cl\n0.999889 0.816186 0.842603 Cl\n0.000111 0.683814 0.342603 Cl\n0.500111 0.316186 0.657397 Cl\n0.750000 0.181240 0.913886 Cl\n0.499889 0.183814 0.157397 Cl\n0.750000 0.016781 0.417251 Cl\n0.500111 0.816186 0.842603 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Cl"
],
"chemical_system": "Cl-Rb-Zn",
"density": 2.7771019848638407,
"density_atomic": 0.030957728476650813,
"volume": 904.4591246776515,
"volume_molar": 19.452786287411456,
"formula_full": "Rb8 Zn4 Cl16",
"formula_reduced": "Rb2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -98.74405884,
"energy_per_atom": -3.52657353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.92005884,
"band_gap": 4.444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.017000Z",
"spacegroup": 62
},
{
"id": "mp-1009129",
"created_at": "2022-09-04T14:43:05.535841Z",
"structure_string": "Mg1 O1\n1.0\n1.469010 -2.544401 0.000000\n1.469010 2.544401 0.000000\n0.000000 0.000000 2.679680\nMg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.500000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 3.34101416919779,
"density_atomic": 0.09984050185595919,
"volume": 20.031950589405273,
"volume_molar": 6.031761307338177,
"formula_full": "Mg1 O1",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -11.98005565,
"energy_per_atom": -5.990027825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.29305565,
"band_gap": 3.0483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.328000Z",
"spacegroup": 187
},
{
"id": "mp-27161",
"created_at": "2022-09-04T14:43:05.544741Z",
"structure_string": "Zn16 I32\n1.0\n-6.693251 6.693251 11.694128\n6.693251 -6.693251 11.694128\n6.693251 6.693251 -11.694128\nZn I\n16 32\ndirect\n0.157213 0.938262 0.969697 Zn\n0.312483 0.531434 0.969697 Zn\n0.561738 0.342787 0.030303 Zn\n0.092787 0.562483 0.281049 Zn\n0.281434 0.811738 0.718951 Zn\n0.688262 0.218566 0.281049 Zn\n0.937517 0.407213 0.718951 Zn\n0.968566 0.187517 0.030303 Zn\n0.592787 0.311738 0.530303 Zn\n0.437517 0.718566 0.530303 Zn\n0.188262 0.907213 0.469697 Zn\n0.657213 0.687517 0.218951 Zn\n0.468566 0.438262 0.781049 Zn\n0.061738 0.031434 0.218951 Zn\n0.812483 0.842787 0.781049 Zn\n0.781434 0.062483 0.469697 Zn\n0.479218 0.777089 0.758902 I\n0.527089 0.268187 0.797871 I\n0.470316 0.729218 0.202129 I\n0.770782 0.029684 0.797871 I\n0.231813 0.972911 0.202129 I\n0.779684 0.481813 0.758902 I\n0.722911 0.020782 0.241098 I\n0.018187 0.720316 0.241098 I\n0.270782 0.472911 0.741098 I\n0.222911 0.981813 0.702129 I\n0.279684 0.520782 0.297871 I\n0.979218 0.220316 0.702129 I\n0.518187 0.277089 0.297871 I\n0.970316 0.768187 0.741098 I\n0.027089 0.229218 0.258902 I\n0.731813 0.529684 0.258902 I\n0.625000 0.670447 0.545447 I\n0.420447 0.375000 0.545447 I\n0.829553 0.875000 0.454553 I\n0.125000 0.079553 0.454553 I\n0.125000 0.579553 0.954553 I\n0.329553 0.875000 0.954553 I\n0.920447 0.375000 0.045447 I\n0.625000 0.170447 0.045447 I\n0.882264 0.382264 0.500000 I\n0.132264 0.132264 0.000000 I\n0.367736 0.367736 0.000000 I\n0.117736 0.617736 0.500000 I\n0.867736 0.867736 0.000000 I\n0.617736 0.117736 0.500000 I\n0.382264 0.882264 0.500000 I\n0.632264 0.632264 0.000000 I\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"I"
],
"chemical_system": "I-Zn",
"density": 4.047196708220733,
"density_atomic": 0.02290546853544944,
"volume": 2095.5694455982525,
"volume_molar": 26.291279528641333,
"formula_full": "Zn16 I32",
"formula_reduced": "ZnI2",
"formula_anonymous": "AB2",
"energy": -110.78877755,
"energy_per_atom": -2.3080995322916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.66077755,
"band_gap": 2.9076000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.029000Z",
"spacegroup": 142
},
{
"id": "mp-559696",
"created_at": "2022-09-04T14:44:57.211525Z",
"structure_string": "Rb12 Mo16 P16 O88\n1.0\n10.276747 0.000000 0.000000\n0.000000 10.276747 0.000000\n0.000000 0.000000 19.550356\nRb Mo P O\n12 16 16 88\ndirect\n0.113001 0.007792 0.123068 Rb\n0.886999 0.992208 0.623068 Rb\n0.507792 0.386999 0.373068 Rb\n0.492208 0.613001 0.873068 Rb\n0.992208 0.886999 0.376932 Rb\n0.007792 0.113001 0.876932 Rb\n0.386999 0.507792 0.626932 Rb\n0.613001 0.492208 0.126932 Rb\n0.791864 0.791864 0.000000 Rb\n0.208136 0.208136 0.500000 Rb\n0.291864 0.708136 0.250000 Rb\n0.708136 0.291864 0.750000 Rb\n0.482886 0.135838 0.188767 Mo\n0.517114 0.864162 0.688767 Mo\n0.635838 0.017114 0.438767 Mo\n0.364162 0.982886 0.938767 Mo\n0.864162 0.517114 0.311233 Mo\n0.135838 0.482886 0.811233 Mo\n0.017114 0.635838 0.561233 Mo\n0.982886 0.364162 0.061233 Mo\n0.744418 0.894050 0.185339 Mo\n0.255582 0.105950 0.685339 Mo\n0.394050 0.755582 0.435339 Mo\n0.605950 0.244418 0.935339 Mo\n0.105950 0.255582 0.314661 Mo\n0.894050 0.744418 0.814661 Mo\n0.755582 0.394050 0.564661 Mo\n0.244418 0.605950 0.064661 Mo\n0.737632 0.155784 0.080276 P\n0.262368 0.844216 0.580276 P\n0.655784 0.762368 0.330276 P\n0.344216 0.237632 0.830276 P\n0.844216 0.262368 0.419724 P\n0.155784 0.737632 0.919724 P\n0.762368 0.655784 0.669724 P\n0.237632 0.344216 0.169724 P\n0.454564 0.855866 0.089998 P\n0.545436 0.144134 0.589998 P\n0.355866 0.045436 0.339998 P\n0.644134 0.954564 0.839998 P\n0.144134 0.545436 0.410002 P\n0.855866 0.454564 0.910002 P\n0.045436 0.355866 0.660002 P\n0.954564 0.644134 0.160002 P\n0.522292 0.271940 0.236430 O\n0.477708 0.728060 0.736430 O\n0.771940 0.977708 0.486430 O\n0.228060 0.022292 0.986430 O\n0.728060 0.477708 0.263570 O\n0.271940 0.522292 0.763570 O\n0.977708 0.771940 0.513570 O\n0.022292 0.228060 0.013570 O\n0.616856 0.018867 0.213741 O\n0.383144 0.981133 0.713741 O\n0.518867 0.883144 0.463741 O\n0.481133 0.116856 0.963741 O\n0.981133 0.383144 0.286259 O\n0.018867 0.616856 0.786259 O\n0.883144 0.518867 0.536259 O\n0.116856 0.481133 0.036259 O\n0.598143 0.183943 0.106477 O\n0.401857 0.816057 0.606477 O\n0.683943 0.901857 0.356477 O\n0.316057 0.098143 0.856477 O\n0.816057 0.401857 0.393523 O\n0.183943 0.598143 0.893523 O\n0.901857 0.683943 0.643523 O\n0.098143 0.316057 0.143523 O\n0.363038 0.049256 0.259990 O\n0.636962 0.950744 0.759990 O\n0.549256 0.136962 0.509990 O\n0.450744 0.863038 0.009990 O\n0.950744 0.636962 0.240010 O\n0.049256 0.363038 0.740010 O\n0.136962 0.549256 0.490010 O\n0.863038 0.450744 0.990010 O\n0.326577 0.233480 0.142896 O\n0.673423 0.766520 0.642896 O\n0.733480 0.173423 0.392896 O\n0.266520 0.826577 0.892896 O\n0.766520 0.673423 0.357104 O\n0.233480 0.326577 0.857104 O\n0.173423 0.733480 0.607104 O\n0.826577 0.266520 0.107104 O\n0.408747 0.983687 0.123032 O\n0.591253 0.016313 0.623032 O\n0.483687 0.091253 0.373032 O\n0.516313 0.908747 0.873032 O\n0.016313 0.591253 0.376968 O\n0.983687 0.408747 0.876968 O\n0.091253 0.483687 0.626968 O\n0.908747 0.516313 0.126968 O\n0.874229 0.933447 0.236752 O\n0.125771 0.066553 0.736752 O\n0.433447 0.625771 0.486752 O\n0.566553 0.374229 0.986752 O\n0.066553 0.125771 0.263248 O\n0.933447 0.874229 0.763248 O\n0.625771 0.433447 0.513248 O\n0.374229 0.566553 0.013248 O\n0.656078 0.762878 0.250593 O\n0.343922 0.237122 0.750593 O\n0.262878 0.843922 0.500593 O\n0.737122 0.156078 0.000593 O\n0.237122 0.343922 0.249407 O\n0.762878 0.656078 0.749407 O\n0.843922 0.262878 0.499407 O\n0.156078 0.737122 0.999407 O\n0.855454 0.751214 0.136201 O\n0.144546 0.248786 0.636201 O\n0.251214 0.644546 0.386201 O\n0.748786 0.355454 0.886201 O\n0.248786 0.144546 0.363799 O\n0.751214 0.855454 0.863799 O\n0.644546 0.251214 0.613799 O\n0.355454 0.748786 0.113799 O\n0.790234 0.019782 0.103164 O\n0.209766 0.980218 0.603164 O\n0.519782 0.709766 0.353164 O\n0.480218 0.290234 0.853164 O\n0.980218 0.209766 0.396836 O\n0.019782 0.790234 0.896836 O\n0.709766 0.519782 0.646836 O\n0.290234 0.480218 0.146836 O\n0.593634 0.815886 0.111960 O\n0.406366 0.184114 0.611960 O\n0.315886 0.906366 0.361960 O\n0.684114 0.093634 0.861960 O\n0.184114 0.406366 0.388040 O\n0.815886 0.593634 0.888040 O\n0.906366 0.315886 0.638040 O\n0.093634 0.684114 0.138040 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb",
"density": 3.590251659218981,
"density_atomic": 0.06393047501983508,
"volume": 2064.7429877385653,
"volume_molar": 9.419827958624692,
"formula_full": "Rb12 Mo16 P16 O88",
"formula_reduced": "Rb3Mo4(P2O11)2",
"formula_anonymous": "A3B4C4D22",
"energy": -1024.76638544,
"energy_per_atom": -7.763381707878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.07838544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3789861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.183000Z",
"spacegroup": 96
},
{
"id": "mp-7237",
"created_at": "2022-09-04T14:42:55.506083Z",
"structure_string": "Cu1 Ag1 O2\n1.0\n1.415468 3.285719 0.000000\n-1.415468 3.285719 0.000000\n0.000000 2.373740 5.539367\nCu Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n0.124551 0.124551 0.283772 O\n0.875449 0.875449 0.716228 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Cu-O",
"density": 6.555520693605334,
"density_atomic": 0.07763175094143836,
"volume": 51.52530957362287,
"volume_molar": 7.757316673873313,
"formula_full": "Cu1 Ag1 O2",
"formula_reduced": "CuAgO2",
"formula_anonymous": "ABC2",
"energy": -19.6597815,
"energy_per_atom": -4.914945375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.2857815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.729000Z",
"spacegroup": 12
},
{
"id": "mp-1191831",
"created_at": "2022-09-04T14:43:06.312179Z",
"structure_string": "Nd6 Ga2 Ni2 S14\n1.0\n4.934699 -8.547150 0.000000\n4.934699 8.547150 0.000000\n0.000000 0.000000 6.201633\nNd Ga Ni S\n6 2 2 14\ndirect\n0.847348 0.626050 0.680182 Nd\n0.778702 0.152652 0.680182 Nd\n0.373950 0.221298 0.680182 Nd\n0.152652 0.373950 0.180182 Nd\n0.221298 0.847348 0.180182 Nd\n0.626050 0.778702 0.180182 Nd\n0.333333 0.666667 0.605516 Ga\n0.666667 0.333333 0.105516 Ga\n0.000000 0.000000 0.992664 Ni\n0.000000 0.000000 0.492664 Ni\n0.569298 0.479562 0.955823 S\n0.910264 0.430702 0.955823 S\n0.520438 0.089736 0.955823 S\n0.430702 0.520438 0.455823 S\n0.089736 0.569298 0.455823 S\n0.479562 0.910264 0.455823 S\n0.333333 0.666667 0.970110 S\n0.666667 0.333333 0.470110 S\n0.132053 0.906113 0.755436 S\n0.774060 0.867947 0.755436 S\n0.093887 0.225940 0.755436 S\n0.867947 0.093887 0.255436 S\n0.225940 0.132053 0.255436 S\n0.906113 0.774060 0.255436 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Ga",
"Ni",
"S"
],
"chemical_system": "Ga-Nd-Ni-S",
"density": 4.987249320494615,
"density_atomic": 0.04587680777499316,
"volume": 523.140147799954,
"volume_molar": 13.126765030243863,
"formula_full": "Nd6 Ga2 Ni2 S14",
"formula_reduced": "Nd3GaNiS7",
"formula_anonymous": "ABC3D7",
"energy": -146.466866,
"energy_per_atom": -6.102786083333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.424866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.647000Z",
"spacegroup": 173
}
]
}