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=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12164",
"results": [
{
"id": "mp-1179802",
"created_at": "2022-09-04T14:46:11.351041Z",
"structure_string": "Rb8\n1.0\n8.978624 0.000000 0.000000\n-0.417011 9.410338 0.000000\n-4.078497 -2.329584 8.811433\nRb\n8\ndirect\n0.388715 0.794630 0.234057 Rb\n0.974850 0.820843 0.782301 Rb\n0.894549 0.599739 0.269305 Rb\n0.780495 0.299401 0.750595 Rb\n0.273446 0.288511 0.733440 Rb\n0.453472 0.782270 0.726238 Rb\n0.849128 0.088731 0.229780 Rb\n0.364381 0.302596 0.249545 Rb\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Rb"
],
"chemical_system": "Rb",
"density": 1.5250358697239768,
"density_atomic": 0.010745544725265654,
"volume": 744.4945979508938,
"volume_molar": 56.04314079899862,
"formula_full": "Rb8",
"formula_reduced": "Rb",
"formula_anonymous": "A",
"energy": -7.41507832,
"energy_per_atom": -0.92688479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.41507832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.537000Z",
"spacegroup": 1
},
{
"id": "mp-6394",
"created_at": "2022-09-04T14:46:11.351733Z",
"structure_string": "Rb8 Ti8 As8 O40\n1.0\n6.791637 0.000000 0.000000\n0.000000 10.913003 0.000000\n0.000000 0.000000 13.481651\nRb Ti As O\n8 8 8 40\ndirect\n0.194203 0.404099 0.390060 Rb\n0.805797 0.904099 0.609940 Rb\n0.305797 0.404099 0.890060 Rb\n0.694203 0.904099 0.109940 Rb\n0.282050 0.153306 0.118067 Rb\n0.717950 0.653306 0.881933 Rb\n0.217950 0.153306 0.618067 Rb\n0.782050 0.653306 0.381933 Rb\n0.004973 0.475589 0.128286 Ti\n0.504973 0.975589 0.371714 Ti\n0.495027 0.475589 0.628286 Ti\n0.995027 0.975589 0.871714 Ti\n0.265706 0.726139 0.247757 Ti\n0.734294 0.226139 0.752243 Ti\n0.234294 0.726139 0.747757 Ti\n0.765706 0.226139 0.252243 Ti\n0.006729 0.967430 0.320687 As\n0.668628 0.219618 0.500263 As\n0.168628 0.719618 0.999737 As\n0.831372 0.219618 0.000263 As\n0.331372 0.719618 0.499737 As\n0.506729 0.467430 0.179313 As\n0.493271 0.967430 0.820687 As\n0.993271 0.467430 0.679313 As\n0.962229 0.089423 0.242676 O\n0.037771 0.589423 0.757324 O\n0.537771 0.089423 0.742676 O\n0.462229 0.589423 0.257324 O\n0.043506 0.843555 0.242038 O\n0.956494 0.343555 0.757962 O\n0.456494 0.843555 0.742038 O\n0.543506 0.343555 0.257962 O\n0.207426 0.000534 0.393141 O\n0.792574 0.500534 0.606859 O\n0.292574 0.000534 0.893141 O\n0.707426 0.500534 0.106859 O\n0.804095 0.930275 0.390800 O\n0.195905 0.430275 0.609200 O\n0.695905 0.930275 0.890800 O\n0.679443 0.242692 0.898689 O\n0.304095 0.430275 0.109200 O\n0.436946 0.588602 0.717674 O\n0.936946 0.088602 0.782326 O\n0.063054 0.588602 0.217674 O\n0.946459 0.340396 0.217232 O\n0.053541 0.840396 0.782768 O\n0.553541 0.340396 0.717232 O\n0.446459 0.840396 0.282768 O\n0.494644 0.836401 0.486565 O\n0.505356 0.336401 0.513435 O\n0.005356 0.836401 0.986565 O\n0.994644 0.336401 0.013435 O\n0.464505 0.585420 0.511153 O\n0.535495 0.085420 0.488847 O\n0.035495 0.585420 0.011153 O\n0.964505 0.085420 0.988847 O\n0.188120 0.696823 0.395307 O\n0.811880 0.196823 0.604693 O\n0.311880 0.696823 0.895307 O\n0.688120 0.196823 0.104693 O\n0.179443 0.742692 0.601311 O\n0.820557 0.242692 0.398689 O\n0.320557 0.742692 0.101311 O\n0.563054 0.088602 0.282326 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"As",
"O"
],
"chemical_system": "As-O-Rb-Ti",
"density": 3.832231200817516,
"density_atomic": 0.06404985536798458,
"volume": 999.2216162285123,
"volume_molar": 9.402270661504378,
"formula_full": "Rb8 Ti8 As8 O40",
"formula_reduced": "RbTiAsO5",
"formula_anonymous": "ABCD5",
"energy": -470.00269467,
"energy_per_atom": -7.34379210421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.52269467,
"band_gap": 2.9468,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.998000Z",
"spacegroup": 33
},
{
"id": "mp-780131",
"created_at": "2022-09-04T14:46:11.358590Z",
"structure_string": "Li7 Mn1 Ni3 P6 O24\n1.0\n7.564035 -4.383453 0.000000\n7.564035 4.383453 0.000000\n5.023770 0.000000 7.154790\nLi Mn Ni P O\n7 1 3 6 24\ndirect\n0.722278 0.327462 0.149047 Li\n0.149047 0.722278 0.327462 Li\n0.327462 0.149047 0.722278 Li\n0.484254 0.484254 0.484254 Li\n0.720667 0.889512 0.235244 Li\n0.889512 0.235244 0.720667 Li\n0.235244 0.720667 0.889512 Li\n0.853899 0.853899 0.853899 Mn\n0.350503 0.350503 0.350503 Ni\n0.144534 0.144534 0.144534 Ni\n0.642077 0.642077 0.642077 Ni\n0.468798 0.740354 0.042521 P\n0.740354 0.042521 0.468798 P\n0.042521 0.468798 0.740354 P\n0.958140 0.546100 0.239081 P\n0.239081 0.958140 0.546100 P\n0.546100 0.239081 0.958140 P\n0.278388 0.895750 0.084932 O\n0.468865 0.562508 0.220563 O\n0.639483 0.780164 0.006331 O\n0.709654 0.878936 0.478722 O\n0.895750 0.084932 0.278388 O\n0.562508 0.220563 0.468865 O\n0.878936 0.478722 0.709654 O\n0.220563 0.468865 0.562508 O\n0.981124 0.376698 0.212414 O\n0.961682 0.725570 0.054686 O\n0.478722 0.709654 0.878936 O\n0.212414 0.981124 0.376698 O\n0.780164 0.006331 0.639483 O\n0.531314 0.277468 0.120374 O\n0.084932 0.278388 0.895750 O\n0.006331 0.639483 0.780164 O\n0.763678 0.602023 0.384917 O\n0.120374 0.531314 0.277468 O\n0.384917 0.763678 0.602023 O\n0.054686 0.961682 0.725570 O\n0.277468 0.120374 0.531314 O\n0.376698 0.212414 0.981124 O\n0.602023 0.384917 0.763678 O\n0.725570 0.054686 0.961682 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Ni-O-P",
"density": 2.9729093622898084,
"density_atomic": 0.08641459237026226,
"volume": 474.45690450435166,
"volume_molar": 6.968893325558741,
"formula_full": "Li7 Mn1 Ni3 P6 O24",
"formula_reduced": "Li7MnNi3(PO4)6",
"formula_anonymous": "AB3C6D7E24",
"energy": -287.98995677,
"energy_per_atom": -7.02414528707317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.21095677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.056000Z",
"spacegroup": 146
},
{
"id": "mp-800",
"created_at": "2022-09-04T14:46:11.370589Z",
"structure_string": "Tm1 B2\n1.0\n1.631820 -2.826394 0.000000\n1.631820 2.826394 0.000000\n0.000000 0.000000 3.765877\nTm B\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Tm",
"B"
],
"chemical_system": "B-Tm",
"density": 9.109008829281487,
"density_atomic": 0.08636149938063874,
"volume": 34.73770165542732,
"volume_molar": 6.973177634928946,
"formula_full": "Tm1 B2",
"formula_reduced": "TmB2",
"formula_anonymous": "AB2",
"energy": -19.79138311,
"energy_per_atom": -6.597127703333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.79138311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.774000Z",
"spacegroup": 191
},
{
"id": "mp-1192734",
"created_at": "2022-09-04T14:46:11.381298Z",
"structure_string": "Tm8 Pb4 Se16\n1.0\n0.000000 0.000000 4.099746\n12.565857 0.000000 0.000000\n0.000000 14.961222 0.000000\nTm Pb Se\n8 4 16\ndirect\n0.250000 0.572540 0.100257 Tm\n0.250000 0.072540 0.399743 Tm\n0.750000 0.427460 0.899743 Tm\n0.750000 0.927460 0.600257 Tm\n0.250000 0.571547 0.606888 Tm\n0.250000 0.071547 0.893112 Tm\n0.750000 0.428453 0.393112 Tm\n0.750000 0.928453 0.106888 Tm\n0.250000 0.728600 0.836777 Pb\n0.250000 0.228600 0.663223 Pb\n0.750000 0.271400 0.163223 Pb\n0.750000 0.771400 0.336777 Pb\n0.250000 0.865922 0.478709 Se\n0.250000 0.365922 0.021291 Se\n0.750000 0.134078 0.521291 Se\n0.750000 0.634078 0.978709 Se\n0.250000 0.783025 0.173171 Se\n0.250000 0.283025 0.326829 Se\n0.750000 0.216975 0.826829 Se\n0.750000 0.716975 0.673171 Se\n0.250000 0.580997 0.418704 Se\n0.250000 0.080998 0.081296 Se\n0.750000 0.419002 0.581296 Se\n0.750000 0.919003 0.918704 Se\n0.250000 0.494333 0.787074 Se\n0.250000 0.994333 0.712926 Se\n0.750000 0.505667 0.212926 Se\n0.750000 0.005667 0.287074 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-Tm",
"density": 7.4190775904056565,
"density_atomic": 0.03632803440574685,
"volume": 770.7546102623871,
"volume_molar": 16.577116980067984,
"formula_full": "Tm8 Pb4 Se16",
"formula_reduced": "Tm2PbSe4",
"formula_anonymous": "AB2C4",
"energy": -155.22159628,
"energy_per_atom": -5.543628438571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.66959628,
"band_gap": 1.8312000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.841000Z",
"spacegroup": 62
},
{
"id": "mp-11701",
"created_at": "2022-09-04T14:46:16.902024Z",
"structure_string": "Yb2 Cu2 Sb2\n1.0\n2.253325 -3.902873 0.000000\n2.253325 3.902873 0.000000\n0.000000 0.000000 7.454987\nYb Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.734808 Yb\n0.000000 0.000000 0.234808 Yb\n0.666667 0.333333 0.552331 Cu\n0.333333 0.666667 0.052331 Cu\n0.333333 0.666667 0.463861 Sb\n0.666667 0.333333 0.963861 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Yb",
"density": 9.07604234495415,
"density_atomic": 0.04575790261137788,
"volume": 131.12489116815587,
"volume_molar": 13.160875862571924,
"formula_full": "Yb2 Cu2 Sb2",
"formula_reduced": "YbCuSb",
"formula_anonymous": "ABC",
"energy": -24.244869470000005,
"energy_per_atom": -4.040811578333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.86086947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.129000Z",
"spacegroup": 186
},
{
"id": "mp-1039951",
"created_at": "2022-09-04T14:46:11.382904Z",
"structure_string": "Rb1 Ce1 Mg30 O32\n1.0\n8.696206 0.000000 0.000000\n0.000000 8.696206 0.000000\n0.000000 0.000000 8.784495\nRb Ce Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.262068 0.256316 Mg\n0.000000 0.262068 0.743684 Mg\n0.000000 0.737932 0.256316 Mg\n0.000000 0.737932 0.743684 Mg\n0.500000 0.251336 0.251481 Mg\n0.500000 0.251336 0.748519 Mg\n0.500000 0.748664 0.251481 Mg\n0.500000 0.748664 0.748519 Mg\n0.262068 0.000000 0.256316 Mg\n0.262068 0.000000 0.743684 Mg\n0.251336 0.500000 0.251481 Mg\n0.251336 0.500000 0.748519 Mg\n0.737932 0.000000 0.256316 Mg\n0.737932 0.000000 0.743684 Mg\n0.748664 0.500000 0.251481 Mg\n0.748664 0.500000 0.748519 Mg\n0.257789 0.257789 0.000000 Mg\n0.253961 0.253961 0.500000 Mg\n0.257789 0.742211 0.000000 Mg\n0.253961 0.746039 0.500000 Mg\n0.742211 0.257789 0.000000 Mg\n0.746039 0.253961 0.500000 Mg\n0.742211 0.742211 0.000000 Mg\n0.746039 0.746039 0.500000 Mg\n0.267830 0.000000 0.000000 O\n0.279972 0.000000 0.500000 O\n0.253693 0.500000 0.000000 O\n0.255916 0.500000 0.500000 O\n0.732170 0.000000 0.000000 O\n0.720028 0.000000 0.500000 O\n0.746307 0.500000 0.000000 O\n0.744084 0.500000 0.500000 O\n0.249056 0.249056 0.249712 O\n0.249056 0.249056 0.750288 O\n0.249056 0.750944 0.249712 O\n0.249056 0.750944 0.750288 O\n0.750944 0.249056 0.249712 O\n0.750944 0.249056 0.750288 O\n0.750944 0.750944 0.249712 O\n0.750944 0.750944 0.750288 O\n0.000000 0.000000 0.238362 O\n0.000000 0.000000 0.761638 O\n0.000000 0.500000 0.246161 O\n0.000000 0.500000 0.753839 O\n0.500000 0.000000 0.246161 O\n0.500000 0.000000 0.753839 O\n0.500000 0.500000 0.248315 O\n0.500000 0.500000 0.751685 O\n0.000000 0.267830 0.000000 O\n0.000000 0.279972 0.500000 O\n0.000000 0.732170 0.000000 O\n0.000000 0.720028 0.500000 O\n0.500000 0.253693 0.000000 O\n0.500000 0.255916 0.500000 O\n0.500000 0.746307 0.000000 O\n0.500000 0.744084 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"Mg",
"O"
],
"chemical_system": "Ce-Mg-O-Rb",
"density": 3.6662179093102076,
"density_atomic": 0.09633931100958873,
"volume": 664.318639289729,
"volume_molar": 6.250969305147523,
"formula_full": "Rb1 Ce1 Mg30 O32",
"formula_reduced": "RbCeMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -399.99085101,
"energy_per_atom": -6.24985704703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.00685101,
"band_gap": 0.4344000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8924285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.708000Z",
"spacegroup": 123
},
{
"id": "mp-27394",
"created_at": "2022-09-04T14:46:11.386353Z",
"structure_string": "Cs4 Sn4 Cl12\n1.0\n7.912533 0.000000 0.000000\n0.000000 5.848003 0.000000\n0.000000 5.058585 16.338778\nCs Sn Cl\n4 4 12\ndirect\n0.007226 0.599364 0.652023 Cs\n0.507226 0.400636 0.847977 Cs\n0.992774 0.400636 0.347977 Cs\n0.492774 0.599364 0.152023 Cs\n0.957432 0.868802 0.886892 Sn\n0.457432 0.131198 0.613108 Sn\n0.042568 0.131198 0.113108 Sn\n0.542568 0.868802 0.386892 Sn\n0.967269 0.433562 0.875289 Cl\n0.467269 0.566438 0.624711 Cl\n0.032731 0.566438 0.124711 Cl\n0.532731 0.433562 0.375289 Cl\n0.667018 0.810548 0.954627 Cl\n0.167018 0.189452 0.545373 Cl\n0.332982 0.189452 0.045373 Cl\n0.832982 0.810548 0.454627 Cl\n0.688859 0.020786 0.246865 Cl\n0.188859 0.979214 0.253135 Cl\n0.311141 0.979214 0.753135 Cl\n0.811141 0.020786 0.746865 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Sn",
"Cl"
],
"chemical_system": "Cl-Cs-Sn",
"density": 3.1449839153387473,
"density_atomic": 0.02645375351806071,
"volume": 756.036378215494,
"volume_molar": 22.764787446471512,
"formula_full": "Cs4 Sn4 Cl12",
"formula_reduced": "CsSnCl3",
"formula_anonymous": "ABC3",
"energy": -78.03239135999999,
"energy_per_atom": -3.9016195679999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.66439136,
"band_gap": 2.9154,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.043000Z",
"spacegroup": 14
},
{
"id": "mp-1204335",
"created_at": "2022-09-04T14:46:11.393208Z",
"structure_string": "Mg4 P8 O40\n1.0\n-5.072177 5.072177 9.992670\n5.072177 -5.072177 9.992670\n5.072177 5.072177 -9.992670\nMg P O\n4 8 40\ndirect\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.615538 0.990538 P\n0.625000 0.634462 0.509462 P\n0.125000 0.115538 0.490538 P\n0.625000 0.134462 0.009462 P\n0.384462 0.375000 0.509462 P\n0.365538 0.875000 0.990538 P\n0.884462 0.375000 0.009462 P\n0.865538 0.875000 0.490538 P\n0.351061 0.851061 0.500000 O\n0.851061 0.351061 0.500000 O\n0.398939 0.398939 0.000000 O\n0.898939 0.898939 0.000000 O\n0.148939 0.648939 0.500000 O\n0.648939 0.148939 0.500000 O\n0.601061 0.601061 0.000000 O\n0.101061 0.101061 0.000000 O\n0.050446 0.740181 0.291381 O\n0.550446 0.259065 0.310266 O\n0.301201 0.490935 0.791381 O\n0.801201 0.009819 0.810266 O\n0.448799 0.759065 0.708619 O\n0.948799 0.240181 0.689734 O\n0.699554 0.509819 0.208619 O\n0.199554 0.990935 0.189734 O\n0.259819 0.551201 0.310266 O\n0.740935 0.051201 0.291381 O\n0.509065 0.300446 0.810266 O\n0.990181 0.800446 0.791381 O\n0.240935 0.949554 0.689734 O\n0.759819 0.449554 0.708619 O\n0.490181 0.698799 0.189734 O\n0.009065 0.198799 0.208619 O\n0.075597 0.598614 0.830618 O\n0.575597 0.744980 0.476984 O\n0.982004 0.005020 0.330618 O\n0.482004 0.151386 0.976984 O\n0.767996 0.244980 0.169382 O\n0.267996 0.098614 0.523016 O\n0.674403 0.651386 0.669382 O\n0.174403 0.505020 0.023016 O\n0.401386 0.232004 0.476984 O\n0.255020 0.732004 0.830618 O\n0.994980 0.325597 0.976984 O\n0.848614 0.825597 0.330618 O\n0.755020 0.924403 0.523016 O\n0.901386 0.424403 0.169382 O\n0.348614 0.017996 0.023016 O\n0.494980 0.517996 0.669382 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P",
"density": 1.590555618140092,
"density_atomic": 0.05056767732918804,
"volume": 1028.3248657336533,
"volume_molar": 11.909071323954157,
"formula_full": "Mg4 P8 O40",
"formula_reduced": "Mg(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -263.80903307,
"energy_per_atom": -5.073250635961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.32903307,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9902338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.408000Z",
"spacegroup": 142
},
{
"id": "mp-1188626",
"created_at": "2022-09-04T14:46:11.395263Z",
"structure_string": "Nd1 Co4 P12\n1.0\n-3.910330 3.910330 3.910330\n3.910330 -3.910330 3.910330\n3.910330 3.910330 -3.910330\nNd Co P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.352762 0.205524 0.852761 P\n0.647238 0.794476 0.147239 P\n0.647238 0.499999 0.852761 P\n0.352762 0.500001 0.147239 P\n0.205524 0.852761 0.352762 P\n0.794476 0.147239 0.647238 P\n0.499999 0.852761 0.647238 P\n0.500001 0.147239 0.352762 P\n0.852761 0.352762 0.205524 P\n0.147239 0.647238 0.794476 P\n0.852761 0.647238 0.499999 P\n0.147239 0.352762 0.500001 P\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Nd",
"Co",
"P"
],
"chemical_system": "Co-Nd-P",
"density": 5.218795416539227,
"density_atomic": 0.07108020971427383,
"volume": 239.16642998573175,
"volume_molar": 8.472317096710363,
"formula_full": "Nd1 Co4 P12",
"formula_reduced": "Nd(CoP3)4",
"formula_anonymous": "AB4C12",
"energy": -107.27851578,
"energy_per_atom": -6.310500928235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.27851578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.030000Z",
"spacegroup": 204
},
{
"id": "mp-1209857",
"created_at": "2022-09-04T14:46:11.403263Z",
"structure_string": "Rb4 Ni2 S4 O28\n1.0\n-6.101871 0.000000 1.514980\n-0.174620 0.000000 -8.713952\n0.000000 -12.889759 0.000000\nRb Ni S O\n4 2 4 28\ndirect\n0.839739 0.638018 0.155762 Rb\n0.160261 0.361982 0.844238 Rb\n0.160261 0.861982 0.655762 Rb\n0.839739 0.138018 0.344238 Rb\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.751295 0.601379 0.860093 S\n0.248705 0.398621 0.139906 S\n0.248705 0.898621 0.360094 S\n0.751295 0.101379 0.639907 S\n0.542918 0.624530 0.819933 O\n0.457082 0.375470 0.180067 O\n0.457082 0.875470 0.319933 O\n0.542918 0.124530 0.680067 O\n0.723617 0.956828 0.575969 O\n0.276383 0.043172 0.424031 O\n0.276383 0.543172 0.075969 O\n0.723617 0.456828 0.924031 O\n0.335317 0.878113 0.900433 O\n0.664683 0.121887 0.099567 O\n0.664683 0.621887 0.400433 O\n0.335317 0.378113 0.599567 O\n0.860935 0.734840 0.930861 O\n0.139065 0.265160 0.069139 O\n0.139065 0.765160 0.430861 O\n0.860935 0.234840 0.569139 O\n0.409438 0.618955 0.600043 O\n0.590562 0.381045 0.399957 O\n0.590562 0.881045 0.100043 O\n0.409438 0.118955 0.899957 O\n0.770500 0.989135 0.954959 O\n0.229500 0.010865 0.045041 O\n0.229500 0.510865 0.454959 O\n0.770500 0.489135 0.545041 O\n0.910453 0.602088 0.774504 O\n0.089547 0.397912 0.225496 O\n0.089547 0.897912 0.274504 O\n0.910453 0.102088 0.725496 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Rb",
"Ni",
"S",
"O"
],
"chemical_system": "Ni-O-Rb-S",
"density": 2.4964410565541932,
"density_atomic": 0.055170282659131556,
"volume": 688.7766052384072,
"volume_molar": 10.915551760370107,
"formula_full": "Rb4 Ni2 S4 O28",
"formula_reduced": "Rb2Ni(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -205.26258197,
"energy_per_atom": -5.401646893947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.94458197,
"band_gap": 0.0266999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9931773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.242000Z",
"spacegroup": 14
},
{
"id": "mp-1198824",
"created_at": "2022-09-04T14:46:11.415850Z",
"structure_string": "Er10 Mn13 C18\n1.0\n-5.008303 5.008303 5.008303\n5.008303 -5.008303 5.008303\n5.008303 5.008303 -5.008303\nEr Mn C\n10 13 18\ndirect\n0.500000 0.750000 0.250000 Er\n0.750000 0.500000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.500000 0.250000 0.750000 Er\n0.750000 0.250000 0.500000 Er\n0.409697 0.000000 0.000000 Er\n0.000000 0.409697 0.000000 Er\n0.000000 0.000000 0.409697 Er\n0.590303 0.590303 0.590303 Er\n0.000000 0.000000 0.000000 Mn\n0.665906 0.819091 0.000000 Mn\n0.846815 0.180909 0.180909 Mn\n0.665906 0.000000 0.819091 Mn\n0.819091 0.665906 0.000000 Mn\n0.000000 0.665906 0.819091 Mn\n0.180909 0.846815 0.180909 Mn\n0.180909 0.180909 0.846815 Mn\n0.000000 0.819091 0.665906 Mn\n0.819091 0.000000 0.665906 Mn\n0.334094 0.334094 0.153185 Mn\n0.153185 0.334094 0.334094 Mn\n0.334094 0.153185 0.334094 Mn\n0.703194 0.220277 0.000000 C\n0.482917 0.779723 0.779723 C\n0.703194 0.000000 0.220277 C\n0.220277 0.703194 0.000000 C\n0.000000 0.703194 0.220277 C\n0.779723 0.482917 0.779723 C\n0.779723 0.779723 0.482917 C\n0.000000 0.220277 0.703194 C\n0.220277 0.000000 0.703194 C\n0.296806 0.296806 0.517083 C\n0.517083 0.296806 0.296806 C\n0.296806 0.517083 0.296806 C\n0.569124 0.569124 0.000000 C\n0.000000 0.430876 0.430876 C\n0.569124 0.000000 0.569124 C\n0.000000 0.569124 0.569124 C\n0.430876 0.000000 0.430876 C\n0.430876 0.430876 0.000000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Er",
"Mn",
"C"
],
"chemical_system": "C-Er-Mn",
"density": 8.60176712695727,
"density_atomic": 0.08159284538978129,
"volume": 502.4950386781689,
"volume_molar": 7.380721595418482,
"formula_full": "Er10 Mn13 C18",
"formula_reduced": "Er10Mn13C18",
"formula_anonymous": "A10B13C18",
"energy": -344.59219973,
"energy_per_atom": -8.404687798292683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.59219973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0987206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.596000Z",
"spacegroup": 217
}
]
}