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_magnetic&page=12146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12144",
"results": [
{
"id": "mp-1193786",
"created_at": "2022-09-04T14:41:24.552579Z",
"structure_string": "Eu11 Zn6 Sb12\n1.0\n2.398565 15.778739 0.000000\n-2.398565 15.778739 0.000000\n0.000000 4.094759 11.438827\nEu Zn Sb\n11 6 12\ndirect\n0.018302 0.018302 0.323364 Eu\n0.981698 0.981698 0.676636 Eu\n0.114452 0.114452 0.489642 Eu\n0.885548 0.885548 0.510358 Eu\n0.126269 0.126269 0.980447 Eu\n0.873731 0.873731 0.019553 Eu\n0.200484 0.200484 0.653440 Eu\n0.799516 0.799516 0.346560 Eu\n0.280979 0.280979 0.860676 Eu\n0.719021 0.719021 0.139324 Eu\n0.000000 0.000000 0.000000 Eu\n0.217479 0.217479 0.328140 Zn\n0.782521 0.782521 0.671860 Zn\n0.401345 0.401345 0.743240 Zn\n0.598655 0.598655 0.256760 Zn\n0.545008 0.545008 0.755675 Zn\n0.454992 0.454992 0.244325 Zn\n0.087093 0.087093 0.765080 Sb\n0.912907 0.912907 0.234920 Sb\n0.146920 0.146920 0.216261 Sb\n0.853080 0.853080 0.783739 Sb\n0.307802 0.307802 0.540018 Sb\n0.692198 0.692198 0.459982 Sb\n0.453275 0.453275 0.883222 Sb\n0.546725 0.546725 0.116778 Sb\n0.454435 0.454435 0.502337 Sb\n0.545565 0.545565 0.497663 Sb\n0.705306 0.705306 0.859965 Sb\n0.294694 0.294694 0.140035 Sb\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"Sb"
],
"chemical_system": "Eu-Sb-Zn",
"density": 6.760749994923285,
"density_atomic": 0.03349366913311471,
"volume": 865.8352682933778,
"volume_molar": 17.979937450465815,
"formula_full": "Eu11 Zn6 Sb12",
"formula_reduced": "Eu11(ZnSb2)6",
"formula_anonymous": "A6B11C12",
"energy": -193.98170669,
"energy_per_atom": -6.68902436862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.67770669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 77.0656823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.693000Z",
"spacegroup": 12
},
{
"id": "mp-777457",
"created_at": "2022-09-04T14:41:24.564384Z",
"structure_string": "Li16 Fe8 F32\n1.0\n8.818688 0.000000 0.000000\n0.000000 7.056218 0.000000\n0.000000 0.142737 10.553272\nLi Fe F\n16 8 32\ndirect\n0.558378 0.822925 0.649322 Li\n0.063349 0.744791 0.866442 Li\n0.941622 0.822925 0.149322 Li\n0.436651 0.744791 0.366442 Li\n0.417288 0.707474 0.888315 Li\n0.889056 0.738246 0.628257 Li\n0.082712 0.707474 0.388315 Li\n0.610944 0.738246 0.128257 Li\n0.389056 0.261754 0.871743 Li\n0.917288 0.292526 0.611685 Li\n0.110944 0.261754 0.371743 Li\n0.582712 0.292526 0.111685 Li\n0.563349 0.255209 0.633558 Li\n0.058378 0.177075 0.850678 Li\n0.936651 0.255209 0.133558 Li\n0.441622 0.177075 0.350678 Li\n0.245362 0.980617 0.613073 Fe\n0.254638 0.980617 0.113073 Fe\n0.248697 0.526108 0.631471 Fe\n0.748697 0.473892 0.868529 Fe\n0.251303 0.526108 0.131471 Fe\n0.751303 0.473892 0.368529 Fe\n0.745362 0.019383 0.886927 Fe\n0.754638 0.019383 0.386927 Fe\n0.944051 0.953429 0.810114 F\n0.555949 0.953429 0.310114 F\n0.730118 0.886289 0.559733 F\n0.769882 0.886289 0.059733 F\n0.244870 0.742017 0.768399 F\n0.074692 0.819997 0.555054 F\n0.625544 0.747162 0.816409 F\n0.255130 0.742017 0.268399 F\n0.425308 0.819997 0.055054 F\n0.395407 0.736976 0.542872 F\n0.874456 0.747162 0.316409 F\n0.104593 0.736976 0.042872 F\n0.929578 0.580329 0.779107 F\n0.570422 0.580329 0.279107 F\n0.338519 0.482333 0.964997 F\n0.838519 0.517667 0.535003 F\n0.161481 0.482333 0.464997 F\n0.661481 0.517667 0.035003 F\n0.429578 0.419671 0.720893 F\n0.070422 0.419671 0.220893 F\n0.895407 0.263024 0.957128 F\n0.125544 0.252838 0.683591 F\n0.604593 0.263024 0.457128 F\n0.574692 0.180003 0.944946 F\n0.744870 0.257983 0.731601 F\n0.374456 0.252838 0.183591 F\n0.925308 0.180003 0.444946 F\n0.755130 0.257983 0.231601 F\n0.230118 0.113711 0.940267 F\n0.269882 0.113711 0.440267 F\n0.444051 0.046571 0.689886 F\n0.055949 0.046571 0.189886 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.947792937750773,
"density_atomic": 0.08527562825362106,
"volume": 656.6940771570577,
"volume_molar": 7.061971730175182,
"formula_full": "Li16 Fe8 F32",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -319.98783375,
"energy_per_atom": -5.714068459821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.15583375,
"band_gap": 3.2682,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.115000Z",
"spacegroup": 14
},
{
"id": "mp-1245005",
"created_at": "2022-09-04T14:41:24.578350Z",
"structure_string": "V30 O75\n1.0\n12.017146 0.106746 -0.355848\n0.116211 12.767469 -0.244878\n-0.350318 -0.219469 11.699265\nV O\n30 75\ndirect\n0.675759 0.957761 0.219807 V\n0.284831 0.922009 0.667871 V\n0.107782 0.880254 0.285720 V\n0.707544 0.214054 0.148212 V\n0.026223 0.946061 0.784816 V\n0.648552 0.043049 0.824537 V\n0.752813 0.788585 0.854177 V\n0.187270 0.578969 0.063659 V\n0.903908 0.090524 0.594272 V\n0.380813 0.428273 0.239616 V\n0.617422 0.191517 0.564303 V\n0.379340 0.056785 0.442864 V\n0.307458 0.829274 0.074943 V\n0.301825 0.255356 0.862734 V\n0.110251 0.542192 0.773863 V\n0.044456 0.287693 0.496842 V\n0.732801 0.577867 0.487307 V\n0.041918 0.984617 0.093585 V\n0.290779 0.458391 0.526000 V\n0.816847 0.259876 0.920987 V\n0.479962 0.359907 0.739063 V\n0.281143 0.657191 0.667323 V\n0.969472 0.703183 0.425608 V\n0.073120 0.264247 0.028640 V\n0.896172 0.423897 0.675039 V\n0.146072 0.165556 0.266694 V\n0.916989 0.709243 0.660544 V\n0.379161 0.050738 0.934079 V\n0.562768 0.753868 0.030035 V\n0.664655 0.437737 0.236883 V\n0.198528 0.267284 0.210379 O\n0.073443 0.016071 0.267754 O\n0.925770 0.362519 0.528802 O\n0.527158 0.033696 0.904608 O\n0.780686 0.502964 0.604731 O\n0.835874 0.689109 0.501427 O\n0.064245 0.967145 0.925036 O\n0.967001 0.825044 0.756117 O\n0.956047 0.586170 0.720463 O\n0.209274 0.866987 0.380911 O\n0.611969 0.037056 0.686674 O\n0.246155 0.699558 0.037911 O\n0.830076 0.347426 0.761579 O\n0.636363 0.856978 0.110175 O\n0.304713 0.966176 0.019731 O\n0.266472 0.301208 0.736391 O\n0.573304 0.446469 0.768992 O\n0.295567 0.115964 0.820929 O\n0.425672 0.796490 0.986518 O\n0.082161 0.602831 0.140351 O\n0.853948 0.755085 0.943574 O\n0.080301 0.136388 0.109827 O\n0.309105 0.592606 0.516451 O\n0.520660 0.478075 0.243994 O\n0.561659 0.646175 0.099779 O\n0.992720 0.799486 0.321171 O\n0.635319 0.298384 0.499738 O\n0.828306 0.199455 0.061597 O\n0.607013 0.617090 0.506135 O\n0.140108 0.523877 0.920961 O\n0.972422 0.240204 0.915845 O\n0.629341 0.729995 0.897594 O\n0.383184 0.161583 0.011431 O\n0.217195 0.512744 0.665775 O\n0.707498 0.912030 0.345103 O\n0.506279 0.129097 0.477995 O\n0.148736 0.865943 0.137371 O\n0.746857 0.373089 0.113295 O\n0.033201 0.412259 0.730699 O\n0.025260 0.177256 0.579884 O\n0.535547 0.030300 0.230623 O\n0.918803 0.990442 0.507601 O\n0.026626 0.365098 0.099988 O\n0.164804 0.358192 0.516295 O\n0.927819 0.045781 0.738766 O\n0.289666 0.498288 0.140787 O\n0.604573 0.213525 0.052823 O\n0.404201 0.407377 0.603810 O\n0.141646 0.953286 0.699800 O\n0.734314 0.932178 0.858115 O\n0.323662 0.424472 0.381986 O\n0.264354 0.117515 0.353745 O\n0.526085 0.132145 0.231785 O\n0.767509 0.143507 0.574369 O\n0.035125 0.736202 0.558882 O\n0.197466 0.296767 0.958012 O\n0.042113 0.231423 0.356047 O\n0.420375 0.948274 0.385587 O\n0.737725 0.080478 0.206472 O\n0.399173 0.310912 0.190756 O\n0.287924 0.794729 0.611047 O\n0.549685 0.242451 0.689825 O\n0.762915 0.384068 0.993889 O\n0.393145 0.643427 0.748302 O\n0.435380 0.324484 0.877233 O\n0.012145 0.587369 0.384927 O\n0.913628 0.948176 0.094808 O\n0.671826 0.303412 0.274551 O\n0.326961 0.022986 0.576760 O\n0.743527 0.514538 0.348663 O\n0.775591 0.738393 0.713181 O\n0.369852 0.824550 0.199901 O\n0.167011 0.678267 0.760162 O\n0.726664 0.162418 0.847783 O\n0.361157 0.923385 0.789736 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.527161475445748,
"density_atomic": 0.05857293541648361,
"volume": 1792.6368083381199,
"volume_molar": 10.281439229875525,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -830.3900002500001,
"energy_per_atom": -7.908476192857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.31500025,
"band_gap": 0.6484000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.211000Z",
"spacegroup": 1
},
{
"id": "mp-1224746",
"created_at": "2022-09-04T14:41:24.598421Z",
"structure_string": "Fe1 Si2 Se4\n1.0\n-1.800621 -3.122776 0.019920\n3.622699 0.021216 -7.307111\n5.637730 -3.257946 0.162183\nFe Si Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.577848 0.153936 0.405531 Si\n0.422152 0.846064 0.594469 Si\n0.137594 0.265087 0.550173 Se\n0.615022 0.223360 0.036839 Se\n0.862406 0.734913 0.449827 Se\n0.384978 0.776640 0.963161 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Fe",
"Si",
"Se"
],
"chemical_system": "Fe-Se-Si",
"density": 4.104367918730201,
"density_atomic": 0.04043873859937513,
"volume": 173.10134396991717,
"volume_molar": 14.892009416171694,
"formula_full": "Fe1 Si2 Se4",
"formula_reduced": "Fe(SiSe2)2",
"formula_anonymous": "AB2C4",
"energy": -36.99203432,
"energy_per_atom": -5.284576331428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.10403432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8231828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.715000Z",
"spacegroup": 12
},
{
"id": "mp-1179495",
"created_at": "2022-09-04T14:41:24.601944Z",
"structure_string": "Si1 Hg2 O4 F6\n1.0\n5.063969 0.000000 0.000000\n-0.160702 5.366464 0.000000\n-0.981181 -2.346706 6.604701\nSi Hg O F\n1 2 4 6\ndirect\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.395117 0.712346 0.953858 O\n0.604883 0.287654 0.046142 O\n0.421801 0.270770 0.152718 O\n0.578199 0.729230 0.847282 O\n0.047082 0.766750 0.620557 F\n0.952918 0.233250 0.379443 F\n0.680831 0.863736 0.399487 F\n0.319169 0.136264 0.600513 F\n0.892922 0.209932 0.710453 F\n0.107078 0.790068 0.289547 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Si",
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O-Si",
"density": 5.618064455851883,
"density_atomic": 0.07242874032348655,
"volume": 179.48676094515034,
"volume_molar": 8.314573376678199,
"formula_full": "Si1 Hg2 O4 F6",
"formula_reduced": "SiHg2(O2F3)2",
"formula_anonymous": "AB2C4D6",
"energy": -59.49937162,
"energy_per_atom": -4.57687474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.08337162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9989319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.511000Z",
"spacegroup": 2
},
{
"id": "mp-768487",
"created_at": "2022-09-04T14:41:24.601852Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n8.036903 0.000000 0.000000\n0.000000 6.128276 0.000000\n0.000000 4.969251 9.742254\nLi Mn B O\n12 4 8 24\ndirect\n0.213128 0.807795 0.644834 Li\n0.705093 0.658872 0.868027 Li\n0.049588 0.371580 0.898246 Li\n0.549588 0.628420 0.601754 Li\n0.205093 0.341128 0.631973 Li\n0.713128 0.192205 0.855166 Li\n0.286872 0.807795 0.144834 Li\n0.794907 0.658872 0.368027 Li\n0.450412 0.371580 0.398246 Li\n0.950412 0.628420 0.101754 Li\n0.294907 0.341128 0.131973 Li\n0.786872 0.192205 0.355166 Li\n0.092161 0.932836 0.380325 Mn\n0.592161 0.067164 0.119675 Mn\n0.407839 0.932836 0.880325 Mn\n0.907839 0.067164 0.619675 Mn\n0.361887 0.436274 0.851018 B\n0.930182 0.128260 0.131268 B\n0.430182 0.871740 0.368732 B\n0.861887 0.563726 0.648982 B\n0.138113 0.436274 0.351018 B\n0.569818 0.128260 0.631268 B\n0.069818 0.871740 0.868732 B\n0.638113 0.563726 0.148982 B\n0.410844 0.620414 0.882182 O\n0.954709 0.782605 0.587096 O\n0.732196 0.538318 0.734082 O\n0.077102 0.244684 0.091956 O\n0.313667 0.873696 0.464190 O\n0.885809 0.002560 0.271200 O\n0.385809 0.997440 0.228800 O\n0.813667 0.126304 0.035810 O\n0.232196 0.461682 0.765918 O\n0.577102 0.755316 0.408044 O\n0.454709 0.217395 0.912904 O\n0.910844 0.379586 0.617818 O\n0.089156 0.620414 0.382182 O\n0.545291 0.782605 0.087096 O\n0.422898 0.244684 0.591956 O\n0.767804 0.538318 0.234082 O\n0.186333 0.873696 0.964190 O\n0.614191 0.002560 0.771200 O\n0.114191 0.997440 0.728800 O\n0.686333 0.126304 0.535810 O\n0.922898 0.755316 0.908044 O\n0.267804 0.461682 0.265918 O\n0.045291 0.217395 0.412904 O\n0.589156 0.379586 0.117818 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.6769046788620567,
"density_atomic": 0.10003563791041517,
"volume": 479.82899897120063,
"volume_molar": 6.019995359446803,
"formula_full": "Li12 Mn4 B8 O24",
"formula_reduced": "Li3Mn(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -349.50226242,
"energy_per_atom": -7.281297133750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.34226242,
"band_gap": 0.9791000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0021551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.127000Z",
"spacegroup": 14
},
{
"id": "mp-1205111",
"created_at": "2022-09-04T14:41:24.618454Z",
"structure_string": "Rb4 Os8 O36\n1.0\n5.894536 0.000000 0.000000\n0.000000 10.679045 0.000000\n0.000000 0.000000 13.533500\nRb Os O\n4 8 36\ndirect\n0.253126 0.617104 0.829558 Rb\n0.746874 0.382896 0.329558 Rb\n0.753126 0.882896 0.329558 Rb\n0.246874 0.117104 0.829558 Rb\n0.189549 0.601115 0.494873 Os\n0.810451 0.398885 0.994873 Os\n0.689549 0.898885 0.994873 Os\n0.310451 0.101115 0.494873 Os\n0.290306 0.686359 0.179386 Os\n0.709694 0.313641 0.679386 Os\n0.790306 0.813641 0.679386 Os\n0.209694 0.186359 0.179386 Os\n0.264868 0.848758 0.189876 O\n0.735132 0.151242 0.689876 O\n0.764868 0.651242 0.689876 O\n0.235132 0.348758 0.189876 O\n0.493257 0.618201 0.255299 O\n0.506743 0.381799 0.755299 O\n0.993257 0.881799 0.755299 O\n0.006743 0.118201 0.255299 O\n0.414755 0.865524 0.955813 O\n0.585245 0.134476 0.455813 O\n0.914755 0.634476 0.455813 O\n0.085245 0.365524 0.955813 O\n0.391938 0.711254 0.461409 O\n0.608062 0.288746 0.961409 O\n0.891938 0.788746 0.961409 O\n0.108062 0.211254 0.461409 O\n0.257949 0.618200 0.063572 O\n0.742051 0.381800 0.563572 O\n0.757949 0.881800 0.563572 O\n0.242051 0.118200 0.063572 O\n0.242940 0.976690 0.416223 O\n0.757060 0.023310 0.916223 O\n0.742940 0.523310 0.916223 O\n0.257060 0.476690 0.416223 O\n0.542368 0.859888 0.739458 O\n0.457632 0.140112 0.239458 O\n0.042368 0.640112 0.239458 O\n0.957632 0.359888 0.739458 O\n0.226753 0.528720 0.609695 O\n0.773247 0.471280 0.109695 O\n0.726753 0.971280 0.109695 O\n0.273247 0.028720 0.609695 O\n0.113898 0.742570 0.609239 O\n0.886102 0.257430 0.109239 O\n0.613898 0.757430 0.109239 O\n0.386102 0.242570 0.609239 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"Os",
"O"
],
"chemical_system": "O-Os-Rb",
"density": 4.755448733110255,
"density_atomic": 0.05634418081575683,
"volume": 851.9069636837571,
"volume_molar": 10.688132603599572,
"formula_full": "Rb4 Os8 O36",
"formula_reduced": "RbOs2O9",
"formula_anonymous": "AB2C9",
"energy": -343.21109641000004,
"energy_per_atom": -7.150231175208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.47909641,
"band_gap": 0.9617,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8999794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.482000Z",
"spacegroup": 33
},
{
"id": "mp-1207273",
"created_at": "2022-09-04T14:41:24.621607Z",
"structure_string": "Tl2 Co1 Se2\n1.0\n5.034500 0.000000 0.000000\n0.000000 5.034500 0.000000\n-2.517250 -2.517250 6.128054\nTl Co Se\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Co\n0.401903 0.401903 0.803807 Se\n0.598097 0.598097 0.196193 Se\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Co",
"Se"
],
"chemical_system": "Co-Se-Tl",
"density": 6.6884318312351425,
"density_atomic": 0.03219101943959594,
"volume": 155.3228225462735,
"volume_molar": 18.707518012283213,
"formula_full": "Tl2 Co1 Se2",
"formula_reduced": "Tl2CoSe2",
"formula_anonymous": "AB2C2",
"energy": -16.50150859,
"energy_per_atom": -3.300301718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.55750859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8316879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.728000Z",
"spacegroup": 139
},
{
"id": "mp-1201973",
"created_at": "2022-09-04T14:41:24.627157Z",
"structure_string": "Gd12 In4 S24\n1.0\n3.928662 0.000000 0.000000\n0.000000 13.598810 0.000000\n0.000000 0.000000 16.713707\nGd In S\n12 4 24\ndirect\n0.253196 0.036287 0.777059 Gd\n0.253196 0.963713 0.222941 Gd\n0.746804 0.463713 0.277059 Gd\n0.746804 0.536287 0.722941 Gd\n0.262523 0.247145 0.610405 Gd\n0.262523 0.752855 0.389595 Gd\n0.737477 0.252855 0.110405 Gd\n0.737477 0.747145 0.889595 Gd\n0.750004 0.309389 0.856770 Gd\n0.750004 0.690611 0.143230 Gd\n0.249996 0.190611 0.356770 Gd\n0.249996 0.809389 0.643230 Gd\n0.752872 0.000000 0.500000 In\n0.247128 0.500000 0.000000 In\n0.392311 0.500000 0.500000 In\n0.607689 0.000000 0.000000 In\n0.768981 0.397204 0.592019 S\n0.768981 0.602796 0.407981 S\n0.231019 0.102796 0.092019 S\n0.231019 0.897204 0.907981 S\n0.249173 0.307890 0.980899 S\n0.249173 0.692110 0.019101 S\n0.750827 0.192110 0.480899 S\n0.750827 0.807890 0.519101 S\n0.751991 0.107672 0.885685 S\n0.751991 0.892328 0.114315 S\n0.248009 0.392328 0.385685 S\n0.248009 0.607672 0.614315 S\n0.759040 0.178486 0.717122 S\n0.759040 0.821514 0.282878 S\n0.240960 0.321514 0.217122 S\n0.240960 0.678486 0.782878 S\n0.250838 0.385497 0.756496 S\n0.250838 0.614503 0.243504 S\n0.749162 0.114503 0.256496 S\n0.749162 0.885497 0.743504 S\n0.252917 0.020676 0.605038 S\n0.252917 0.979324 0.394962 S\n0.747083 0.479324 0.105038 S\n0.747083 0.520676 0.894962 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Gd",
"In",
"S"
],
"chemical_system": "Gd-In-S",
"density": 5.794350660361327,
"density_atomic": 0.044796247424833714,
"volume": 892.931937370834,
"volume_molar": 13.443404539866666,
"formula_full": "Gd12 In4 S24",
"formula_reduced": "Gd3InS6",
"formula_anonymous": "AB3C6",
"energy": -358.89622658,
"energy_per_atom": -8.9724056645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.82422658,
"band_gap": 0.9606999999999992,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.846000Z",
"spacegroup": 18
},
{
"id": "mp-1518308",
"created_at": "2022-09-04T14:41:24.727762Z",
"structure_string": "Pr1 Eu1 Nb1 Zn1 O6\n1.0\n-0.000000 -4.032463 -4.032463\n4.032463 -0.000000 -4.032463\n4.032463 -4.032463 0.000000\nPr Eu Nb Zn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 Zn\n0.752989 0.247011 0.247011 O\n0.247011 0.752989 0.752989 O\n0.752989 0.247011 0.752989 O\n0.247011 0.752989 0.247011 O\n0.752989 0.752989 0.247011 O\n0.247011 0.247011 0.752989 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Pr",
"Eu",
"Nb",
"Zn",
"O"
],
"chemical_system": "Eu-Nb-O-Pr-Zn",
"density": 6.928526233369559,
"density_atomic": 0.07625333291090924,
"volume": 131.14180873488536,
"volume_molar": 7.897544317224772,
"formula_full": "Pr1 Eu1 Nb1 Zn1 O6",
"formula_reduced": "PrEuNbZnO6",
"formula_anonymous": "ABCDE6",
"energy": -85.56665226999999,
"energy_per_atom": -8.556665227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.44465227,
"band_gap": 0.3793999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.588000Z",
"spacegroup": 216
},
{
"id": "mp-1224580",
"created_at": "2022-09-04T14:41:24.618276Z",
"structure_string": "Na4 Mn1 Mo8 O47\n1.0\n9.000519 0.000000 0.000000\n-0.314478 9.450533 0.000000\n-2.459759 -2.130123 11.230698\nNa Mn Mo O\n4 1 8 47\ndirect\n0.477903 0.364552 0.085761 Na\n0.522097 0.635448 0.914239 Na\n0.247206 0.629986 0.381392 Na\n0.752794 0.370014 0.618608 Na\n0.000000 0.000000 0.500000 Mn\n0.241376 0.903408 0.150016 Mo\n0.758624 0.096592 0.849984 Mo\n0.939188 0.418688 0.124340 Mo\n0.060812 0.581312 0.875660 Mo\n0.133485 0.204315 0.287778 Mo\n0.866515 0.795685 0.712222 Mo\n0.119136 0.146972 0.976487 Mo\n0.880864 0.853028 0.023513 Mo\n0.529668 0.732106 0.442441 O\n0.470332 0.267894 0.557559 O\n0.943760 0.271322 0.230663 O\n0.056240 0.728678 0.769337 O\n0.243420 0.805981 0.261601 O\n0.756580 0.194019 0.738399 O\n0.623942 0.254813 0.286259 O\n0.376058 0.745187 0.713741 O\n0.025764 0.553091 0.243506 O\n0.974236 0.446909 0.756494 O\n0.301899 0.086669 0.250102 O\n0.698101 0.913331 0.749898 O\n0.900503 0.220696 0.978542 O\n0.099497 0.779304 0.021458 O\n0.182431 0.242143 0.882050 O\n0.817569 0.757857 0.117950 O\n0.532173 0.315221 0.882533 O\n0.467827 0.684779 0.117467 O\n0.059128 0.536414 0.526566 O\n0.940872 0.463586 0.473434 O\n0.269961 0.029391 0.012698 O\n0.730039 0.970609 0.987302 O\n0.654902 0.130442 0.252916 O\n0.345098 0.869558 0.747084 O\n0.081268 0.100150 0.391185 O\n0.918732 0.899850 0.608815 O\n0.697492 0.680042 0.337270 O\n0.302508 0.319958 0.662730 O\n0.744220 0.438100 0.105258 O\n0.255780 0.561900 0.894742 O\n0.037521 0.003057 0.130547 O\n0.962479 0.996943 0.869453 O\n0.236933 0.356296 0.377077 O\n0.763067 0.643704 0.622923 O\n0.442698 0.138856 0.556539 O\n0.557302 0.861144 0.443461 O\n0.426352 0.816861 0.102845 O\n0.573648 0.183139 0.897155 O\n0.401693 0.538478 0.226713 O\n0.598307 0.461522 0.773287 O\n0.159371 0.282368 0.123403 O\n0.840629 0.717632 0.876597 O\n0.000000 0.500000 0.000000 O\n0.276086 0.191045 0.658831 O\n0.723914 0.808955 0.341169 O\n0.121291 0.866783 0.483913 O\n0.878709 0.133217 0.516087 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-Na-O",
"density": 2.8966422593373946,
"density_atomic": 0.06280882160785142,
"volume": 955.2798231848963,
"volume_molar": 9.588049267345594,
"formula_full": "Na4 Mn1 Mo8 O47",
"formula_reduced": "Na4MnMo8O47",
"formula_anonymous": "AB4C8D47",
"energy": -391.23101481,
"energy_per_atom": -6.5205169135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.38001481,
"band_gap": 0.0198,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.0000958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.498000Z",
"spacegroup": 2
},
{
"id": "mp-1356436",
"created_at": "2022-09-04T14:41:24.630485Z",
"structure_string": "Zn3 Fe4 Mo6 O24\n1.0\n6.857753 -0.027426 -1.809652\n-2.426722 7.646612 -2.141393\n0.043793 0.108825 10.325066\nZn Fe Mo O\n3 4 6 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.285750 0.284869 0.790646 Zn\n0.714250 0.715131 0.209354 Zn\n0.377361 0.956810 0.607563 Fe\n0.622639 0.043190 0.392437 Fe\n0.048276 0.213943 0.007593 Fe\n0.951724 0.786057 0.992407 Fe\n0.778675 0.339883 0.722575 Mo\n0.221325 0.660117 0.277425 Mo\n0.894936 0.905301 0.670595 Mo\n0.404401 0.726934 0.878778 Mo\n0.105064 0.094699 0.329405 Mo\n0.595599 0.273066 0.121222 Mo\n0.876363 0.686187 0.584107 O\n0.123637 0.313813 0.415893 O\n0.278190 0.508103 0.753305 O\n0.721810 0.491897 0.246695 O\n0.798268 0.304038 0.536719 O\n0.201732 0.695962 0.463281 O\n0.672696 0.961340 0.582337 O\n0.327304 0.038660 0.417663 O\n0.640059 0.742195 0.012633 O\n0.359941 0.257805 0.987367 O\n0.488138 0.774442 0.280596 O\n0.511862 0.225558 0.719404 O\n0.125411 0.031179 0.653202 O\n0.078461 0.067534 0.146430 O\n0.921539 0.932466 0.853570 O\n0.552245 0.135563 0.224048 O\n0.447755 0.864437 0.775952 O\n0.183162 0.442602 0.171879 O\n0.816838 0.557398 0.828121 O\n0.992301 0.265232 0.819704 O\n0.007699 0.734768 0.180296 O\n0.237075 0.788222 0.968330 O\n0.762925 0.211778 0.031670 O\n0.874589 0.968821 0.346798 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Zn",
"density": 4.214476854641142,
"density_atomic": 0.06808615136531204,
"volume": 543.4291593525206,
"volume_molar": 8.84488348840365,
"formula_full": "Zn3 Fe4 Mo6 O24",
"formula_reduced": "Zn3Fe4(MoO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -288.91757272,
"energy_per_atom": -7.808583046486487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.19357272,
"band_gap": 1.0337,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9995763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.941000Z",
"spacegroup": 2
}
]
}