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=energy_above_hull&page=121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=119",
"results": [
{
"id": "mp-849449",
"created_at": "2022-09-04T14:47:04.268775Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.494564 0.086633 -4.979167\n0.101685 5.544476 0.004999\n4.516973 0.095015 5.000091\nMn O F\n8 13 3\ndirect\n0.375048 0.358563 0.139775 Mn\n0.113138 0.636447 0.373880 Mn\n0.880473 0.169076 0.131951 Mn\n0.373357 0.150051 0.620071 Mn\n0.139492 0.859449 0.874745 Mn\n0.638353 0.852110 0.372015 Mn\n0.625611 0.654186 0.875197 Mn\n0.872835 0.354575 0.629961 Mn\n0.159373 0.115575 0.080003 O\n0.168641 0.609309 0.093914 O\n0.324632 0.389247 0.405291 O\n0.574744 0.613059 0.156600 O\n0.076519 0.607089 0.654723 O\n0.092752 0.109161 0.669529 O\n0.596096 0.113825 0.171449 O\n0.404878 0.886009 0.820426 O\n0.655278 0.105613 0.573303 O\n0.907502 0.885473 0.323290 O\n0.921422 0.393909 0.352792 O\n0.669220 0.610190 0.591007 O\n0.820750 0.387143 0.903992 O\n0.342337 0.867093 0.407726 F\n0.409684 0.379929 0.858350 F\n0.857867 0.892922 0.920007 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.694188545429796,
"density_atomic": 0.09630453749787138,
"volume": 249.2094414609537,
"volume_molar": 6.253226396661847,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.12963063,
"energy_per_atom": -7.922067942916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.46863063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0012313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.991000Z",
"spacegroup": 1
},
{
"id": "mp-1094069",
"created_at": "2022-09-04T14:47:04.279334Z",
"structure_string": "Sr2 Cd2 Cu1 S2 O2\n1.0\n-2.030984 2.030984 10.470940\n2.030984 -2.030984 10.470940\n2.030984 2.030984 -10.470940\nSr Cd Cu S O\n2 2 1 2 2\ndirect\n0.578483 0.578483 0.000000 Sr\n0.421517 0.421517 0.000000 Sr\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.855444 0.855444 0.000000 S\n0.144556 0.144556 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Sr",
"Cd",
"Cu",
"S",
"O"
],
"chemical_system": "Cd-Cu-O-S-Sr",
"density": 5.379901094949108,
"density_atomic": 0.052093536662002754,
"volume": 172.76615443475234,
"volume_molar": 11.560245561888634,
"formula_full": "Sr2 Cd2 Cu1 S2 O2",
"formula_reduced": "Sr2Cd2Cu(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -40.553692600000005,
"energy_per_atom": -4.505965844444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.1736926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.319000Z",
"spacegroup": 139
},
{
"id": "mp-1210821",
"created_at": "2022-09-04T14:47:04.282122Z",
"structure_string": "Na4 Ni2 S4 O28\n1.0\n-5.455636 0.000000 1.448795\n-0.136250 0.000000 -8.228003\n0.000000 -11.395406 0.000000\nNa Ni S O\n4 2 4 28\ndirect\n0.845202 0.638064 0.159677 Na\n0.154798 0.361936 0.840323 Na\n0.154798 0.861936 0.659677 Na\n0.845202 0.138064 0.340323 Na\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.771792 0.590286 0.862602 S\n0.228208 0.409714 0.137398 S\n0.228208 0.909714 0.362602 S\n0.771792 0.090286 0.637398 S\n0.857512 0.730424 0.951264 O\n0.142488 0.269576 0.048736 O\n0.142488 0.769576 0.451264 O\n0.857512 0.230424 0.548736 O\n0.945633 0.612310 0.763449 O\n0.054367 0.387690 0.236551 O\n0.054367 0.887690 0.263449 O\n0.945633 0.112310 0.736551 O\n0.768644 0.933786 0.573523 O\n0.231356 0.066214 0.426477 O\n0.231356 0.566214 0.073523 O\n0.768644 0.433786 0.926477 O\n0.406511 0.632043 0.609082 O\n0.593489 0.367957 0.390918 O\n0.593489 0.867957 0.109082 O\n0.406511 0.132043 0.890918 O\n0.524420 0.595055 0.821098 O\n0.475580 0.404945 0.178902 O\n0.475580 0.904945 0.321098 O\n0.524420 0.095055 0.678902 O\n0.798968 0.999234 0.938257 O\n0.201032 0.000766 0.061743 O\n0.201032 0.500766 0.438257 O\n0.798968 0.499234 0.561743 O\n0.316608 0.871114 0.888250 O\n0.683392 0.128886 0.111750 O\n0.683392 0.628886 0.388250 O\n0.316608 0.371114 0.611750 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Ni",
"S",
"O"
],
"chemical_system": "Na-Ni-O-S",
"density": 2.539038520015216,
"density_atomic": 0.07396194994327812,
"volume": 513.7776928426365,
"volume_molar": 8.142214699069477,
"formula_full": "Na4 Ni2 S4 O28",
"formula_reduced": "Na2Ni(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -204.60221456,
"energy_per_atom": -5.384268804210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.28421456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9958736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.206000Z",
"spacegroup": 14
},
{
"id": "mp-727205",
"created_at": "2022-09-04T14:47:04.285562Z",
"structure_string": "Ca6 Si6 O19\n1.0\n-7.080562 0.000000 0.000000\n0.052388 7.432292 0.000000\n-0.000855 -1.846536 -8.694255\nCa Si O\n6 6 19\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.838380 0.843154 0.868482 Ca\n0.161620 0.156846 0.131518 Ca\n0.836128 0.344111 0.869024 Ca\n0.163872 0.655889 0.130976 Ca\n0.264829 0.785391 0.791481 Si\n0.735171 0.214609 0.208519 Si\n0.267448 0.363557 0.787562 Si\n0.732552 0.636443 0.212438 Si\n0.552661 0.048800 0.681313 Si\n0.447339 0.951200 0.318687 Si\n0.500000 0.000000 0.500000 O\n0.338800 0.577044 0.795672 O\n0.661200 0.422956 0.204328 O\n0.120365 0.290347 0.648190 O\n0.879635 0.709653 0.351810 O\n0.112363 0.788015 0.655409 O\n0.887637 0.211985 0.344591 O\n0.466227 0.894165 0.770581 O\n0.533773 0.105835 0.229419 O\n0.471727 0.250571 0.768196 O\n0.528273 0.749429 0.231804 O\n0.164660 0.357850 0.951631 O\n0.835340 0.642150 0.048369 O\n0.166964 0.869430 0.957179 O\n0.833036 0.130570 0.042821 O\n0.778206 0.054890 0.704885 O\n0.221794 0.945110 0.295115 O\n0.800339 0.552884 0.709597 O\n0.199661 0.447116 0.290403 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.5876005952652235,
"density_atomic": 0.0677546063173934,
"volume": 457.53346797975473,
"volume_molar": 8.888164343822696,
"formula_full": "Ca6 Si6 O19",
"formula_reduced": "Ca6Si6O19",
"formula_anonymous": "A6B6C19",
"energy": -239.53991584,
"energy_per_atom": -7.7270940593548385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.48691584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9967601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.468000Z",
"spacegroup": 2
},
{
"id": "mp-1203825",
"created_at": "2022-09-04T14:47:04.289430Z",
"structure_string": "Y4 I4 O36\n1.0\n10.718958 0.000000 0.000000\n0.000000 7.346032 0.000000\n0.000000 6.648820 9.030565\nY I O\n4 4 36\ndirect\n0.395474 0.663823 0.826023 Y\n0.104526 0.663823 0.326023 Y\n0.604526 0.336177 0.173977 Y\n0.895474 0.336177 0.673977 Y\n0.693743 0.581287 0.758660 I\n0.806257 0.581287 0.258660 I\n0.306257 0.418713 0.241340 I\n0.193743 0.418713 0.741340 I\n0.776085 0.645475 0.591262 O\n0.723915 0.645475 0.091262 O\n0.223915 0.354525 0.408738 O\n0.276085 0.354525 0.908738 O\n0.796370 0.761217 0.783408 O\n0.703630 0.761217 0.283408 O\n0.203630 0.238783 0.216592 O\n0.296370 0.238783 0.716592 O\n0.546341 0.711427 0.656272 O\n0.953659 0.711427 0.156271 O\n0.453659 0.288573 0.343728 O\n0.046341 0.288573 0.843728 O\n0.590022 0.319629 0.621610 O\n0.909978 0.319629 0.121610 O\n0.409978 0.680371 0.378390 O\n0.090022 0.680371 0.878390 O\n0.762100 0.294641 0.861513 O\n0.737900 0.294641 0.361513 O\n0.237900 0.705359 0.138487 O\n0.262100 0.705359 0.638487 O\n0.590700 0.484795 0.928902 O\n0.909300 0.484795 0.428902 O\n0.409300 0.515205 0.071098 O\n0.090700 0.515205 0.571098 O\n0.511342 0.163701 0.660961 O\n0.988658 0.163701 0.160961 O\n0.488658 0.836299 0.339039 O\n0.011342 0.836299 0.839039 O\n0.532469 0.970292 0.792614 O\n0.967531 0.970292 0.292614 O\n0.467531 0.029708 0.207386 O\n0.032469 0.029708 0.707386 O\n0.255399 0.916354 0.827701 O\n0.244601 0.916354 0.327701 O\n0.744601 0.083646 0.172299 O\n0.755399 0.083646 0.672299 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"I",
"O"
],
"chemical_system": "I-O-Y",
"density": 3.3609022266384825,
"density_atomic": 0.061877444383055404,
"volume": 711.0830196479319,
"volume_molar": 9.73236826446748,
"formula_full": "Y4 I4 O36",
"formula_reduced": "YIO9",
"formula_anonymous": "ABC9",
"energy": -231.01085146000003,
"energy_per_atom": -5.250246624090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.01085146000003,
"band_gap": 0.0912999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.940000Z",
"spacegroup": 14
},
{
"id": "mp-571228",
"created_at": "2022-09-04T14:47:04.302407Z",
"structure_string": "Rb10 Sn2 P6 Se30\n1.0\n7.493304 0.000000 0.000000\n-3.607514 -11.468195 0.000000\n-3.424668 0.032251 -19.384988\nRb Sn P Se\n10 2 6 30\ndirect\n0.585971 0.648464 0.753708 Rb\n0.299516 0.135087 0.961374 Rb\n0.700484 0.864913 0.038626 Rb\n0.328831 0.143604 0.544977 Rb\n0.671169 0.856396 0.455023 Rb\n0.056539 0.596511 0.117145 Rb\n0.414029 0.351536 0.246292 Rb\n0.000216 0.385857 0.627620 Rb\n0.999784 0.614143 0.372380 Rb\n0.943461 0.403489 0.882855 Rb\n0.830059 0.098873 0.257922 Sn\n0.169941 0.901127 0.742078 Sn\n0.412834 0.260125 0.748893 P\n0.231681 0.775531 0.563201 P\n0.768319 0.224469 0.436799 P\n0.973887 0.229790 0.072768 P\n0.026113 0.770210 0.927232 P\n0.587166 0.739875 0.251107 P\n0.951361 0.682762 0.604543 Se\n0.142071 0.163310 0.359794 Se\n0.048639 0.317238 0.395457 Se\n0.588801 0.099744 0.352695 Se\n0.821210 0.131801 0.532332 Se\n0.125200 0.665341 0.770582 Se\n0.590430 0.643316 0.160874 Se\n0.411199 0.900256 0.647305 Se\n0.132342 0.127213 0.711385 Se\n0.867658 0.872787 0.288615 Se\n0.951258 0.895910 0.846800 Se\n0.048742 0.104090 0.153200 Se\n0.874800 0.334659 0.229418 Se\n0.809753 0.146953 0.975439 Se\n0.479554 0.624737 0.334590 Se\n0.673562 0.376505 0.447070 Se\n0.774134 0.627363 0.940289 Se\n0.624351 0.151159 0.763976 Se\n0.508320 0.005422 0.165480 Se\n0.190247 0.853047 0.024561 Se\n0.743816 0.291108 0.111189 Se\n0.178790 0.868199 0.467668 Se\n0.225866 0.372637 0.059711 Se\n0.326438 0.623495 0.552930 Se\n0.256184 0.708892 0.888811 Se\n0.409570 0.356684 0.839126 Se\n0.520446 0.375263 0.665410 Se\n0.491680 0.994578 0.834520 Se\n0.857929 0.836690 0.640206 Se\n0.375649 0.848841 0.236024 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Sn",
"density": 3.635130519453603,
"density_atomic": 0.02881424734594365,
"volume": 1665.8425751577802,
"volume_molar": 20.899871815835485,
"formula_full": "Rb10 Sn2 P6 Se30",
"formula_reduced": "Rb5Sn(PSe5)3",
"formula_anonymous": "AB3C5D15",
"energy": -197.25659274,
"energy_per_atom": -4.10951234875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.09659274,
"band_gap": 1.0812,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.537000Z",
"spacegroup": 2
},
{
"id": "mp-754959",
"created_at": "2022-09-04T14:47:04.309525Z",
"structure_string": "Cr2 Ag2 O8\n1.0\n2.932119 -4.229873 0.000000\n2.932119 4.229873 0.000000\n0.000000 0.000000 7.109523\nCr Ag O\n2 2 8\ndirect\n0.647344 0.352656 0.250000 Cr\n0.352656 0.647344 0.750000 Cr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.297934 0.230889 0.250000 O\n0.230889 0.297934 0.750000 O\n0.243890 0.756110 0.554742 O\n0.756110 0.243890 0.054742 O\n0.243890 0.756110 0.945258 O\n0.756110 0.243890 0.445258 O\n0.702066 0.769111 0.750000 O\n0.769111 0.702066 0.250000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"O"
],
"chemical_system": "Ag-Cr-O",
"density": 4.215799025736772,
"density_atomic": 0.0680458849611246,
"volume": 176.35158991400786,
"volume_molar": 8.850117480932932,
"formula_full": "Cr2 Ag2 O8",
"formula_reduced": "CrAgO4",
"formula_anonymous": "ABC4",
"energy": -78.9235972,
"energy_per_atom": -6.576966433333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.4295972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.576000Z",
"spacegroup": 63
},
{
"id": "mp-569877",
"created_at": "2022-09-04T14:47:04.310455Z",
"structure_string": "Dy4 In2 Ge4\n1.0\n7.440191 0.000000 0.000000\n0.000000 7.440191 0.000000\n0.000000 0.000000 4.181565\nDy In Ge\n4 2 4\ndirect\n0.177853 0.322147 0.500000 Dy\n0.822147 0.677853 0.500000 Dy\n0.322147 0.822147 0.500000 Dy\n0.677853 0.177853 0.500000 Dy\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.121880 0.621880 0.000000 Ge\n0.878120 0.378120 0.000000 Ge\n0.378120 0.121880 0.000000 Ge\n0.621880 0.878120 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"In",
"Ge"
],
"chemical_system": "Dy-Ge-In",
"density": 8.39461311418246,
"density_atomic": 0.043200918322075066,
"volume": 231.4765608788029,
"volume_molar": 13.939844322528604,
"formula_full": "Dy4 In2 Ge4",
"formula_reduced": "Dy2InGe2",
"formula_anonymous": "AB2C2",
"energy": -49.46883653,
"energy_per_atom": -4.9468836529999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.46883653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.811000Z",
"spacegroup": 127
},
{
"id": "mp-864969",
"created_at": "2022-09-04T14:47:04.312869Z",
"structure_string": "Mg2 Pd1 Rh1\n1.0\n0.000000 3.144920 3.144920\n3.144920 0.000000 3.144920\n3.144920 3.144920 0.000000\nMg Pd Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Pd",
"Rh"
],
"chemical_system": "Mg-Pd-Rh",
"density": 6.884959871671035,
"density_atomic": 0.06429855136417122,
"volume": 62.20979967876697,
"volume_molar": 9.365904257923438,
"formula_full": "Mg2 Pd1 Rh1",
"formula_reduced": "Mg2PdRh",
"formula_anonymous": "ABC2",
"energy": -18.30701594,
"energy_per_atom": -4.576753985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.30701594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.949000Z",
"spacegroup": 225
},
{
"id": "mp-1228565",
"created_at": "2022-09-04T14:47:04.315368Z",
"structure_string": "Ba3 Sr3 Np2\n1.0\n6.473710 0.000000 0.000000\n0.000000 6.473710 0.000000\n0.000000 0.000000 9.163640\nBa Sr Np\n3 3 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.250873 Sr\n0.000000 0.500000 0.749127 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.749383 Np\n0.000000 0.500000 0.250617 Np\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Np"
],
"chemical_system": "Ba-Np-Sr",
"density": 4.967461654307603,
"density_atomic": 0.020831257458590526,
"volume": 384.0382663361932,
"volume_molar": 28.909156213786563,
"formula_full": "Ba3 Sr3 Np2",
"formula_reduced": "Ba3Sr3Np2",
"formula_anonymous": "A2B3C3",
"energy": -31.40658986,
"energy_per_atom": -3.9258237325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.40658986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3223158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.238000Z",
"spacegroup": 115
},
{
"id": "mp-1210611",
"created_at": "2022-09-04T14:47:04.317111Z",
"structure_string": "Na16 Mo8 H16 O32\n1.0\n8.700574 0.000000 0.000000\n0.000000 10.538603 0.000000\n0.000000 0.000000 13.910237\nNa Mo H O\n16 8 16 32\ndirect\n0.166467 0.003685 0.432576 Na\n0.833533 0.996315 0.567424 Na\n0.333533 0.996315 0.932576 Na\n0.833533 0.503685 0.067424 Na\n0.666467 0.003685 0.067424 Na\n0.166467 0.496315 0.932576 Na\n0.666467 0.496315 0.567424 Na\n0.333533 0.503685 0.432576 Na\n0.251985 0.443732 0.138029 Na\n0.748015 0.556268 0.861971 Na\n0.248015 0.556268 0.638029 Na\n0.748015 0.943732 0.361971 Na\n0.751985 0.443732 0.361971 Na\n0.251985 0.056268 0.638029 Na\n0.751985 0.056268 0.861971 Na\n0.248015 0.943732 0.138029 Na\n0.008291 0.201298 0.024929 Mo\n0.991709 0.798702 0.975071 Mo\n0.491709 0.798702 0.524929 Mo\n0.991709 0.701298 0.475071 Mo\n0.508291 0.201298 0.475071 Mo\n0.008291 0.298702 0.524929 Mo\n0.508291 0.298702 0.975071 Mo\n0.491709 0.701298 0.024929 Mo\n0.223091 0.346740 0.301982 H\n0.776909 0.653260 0.698018 H\n0.276909 0.653260 0.801982 H\n0.776909 0.846740 0.198018 H\n0.723091 0.346740 0.198018 H\n0.223091 0.153260 0.801982 H\n0.723091 0.153260 0.698018 H\n0.276909 0.846740 0.301982 H\n0.464678 0.100841 0.204021 H\n0.535322 0.899159 0.795979 H\n0.035322 0.899159 0.704021 H\n0.535322 0.600841 0.295979 H\n0.964678 0.100841 0.295979 H\n0.464678 0.399159 0.704021 H\n0.964678 0.399159 0.795979 H\n0.035322 0.600841 0.204021 H\n0.450306 0.316636 0.097652 O\n0.549694 0.683364 0.902348 O\n0.049694 0.683364 0.597652 O\n0.549694 0.816636 0.402348 O\n0.950306 0.316636 0.402348 O\n0.450306 0.183364 0.597652 O\n0.950306 0.183364 0.902348 O\n0.049694 0.816636 0.097652 O\n0.180434 0.109132 0.041994 O\n0.819566 0.890868 0.958006 O\n0.319566 0.890868 0.541994 O\n0.819566 0.609132 0.458006 O\n0.680434 0.109132 0.458006 O\n0.180434 0.390868 0.541994 O\n0.680434 0.390868 0.958006 O\n0.319566 0.609132 0.041994 O\n0.046648 0.369031 0.050906 O\n0.953352 0.630969 0.949094 O\n0.453352 0.630969 0.550906 O\n0.953352 0.869031 0.449094 O\n0.546648 0.369031 0.449094 O\n0.046648 0.130969 0.550906 O\n0.546648 0.130969 0.949094 O\n0.453352 0.869031 0.050906 O\n0.361985 0.145497 0.395239 O\n0.638015 0.854503 0.604761 O\n0.138015 0.854503 0.895239 O\n0.638015 0.645497 0.104761 O\n0.861985 0.145497 0.104761 O\n0.361985 0.354503 0.895239 O\n0.861985 0.354503 0.604761 O\n0.138015 0.645497 0.395239 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-Na-O",
"density": 2.165693851760581,
"density_atomic": 0.056450399180836476,
"volume": 1275.4559940196532,
"volume_molar": 10.668021568294543,
"formula_full": "Na16 Mo8 H16 O32",
"formula_reduced": "Na2Mo(HO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -398.55223265,
"energy_per_atom": -5.535447675694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.95223265,
"band_gap": 2.0458,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0001365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.707000Z",
"spacegroup": 61
},
{
"id": "mp-752733",
"created_at": "2022-09-04T14:46:55.951791Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n2.521704 5.048228 0.000000\n-2.521704 5.048228 0.000000\n0.000000 2.484914 6.611787\nTi Ga O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.360746 0.366760 0.725715 Ga\n0.366760 0.360746 0.225715 Ga\n0.633240 0.639254 0.774285 Ga\n0.639254 0.633240 0.274285 Ga\n0.249640 0.581440 0.949043 O\n0.581440 0.249640 0.449043 O\n0.968209 0.662035 0.649853 O\n0.337965 0.031791 0.850147 O\n0.662035 0.968209 0.149853 O\n0.031791 0.337965 0.350147 O\n0.418560 0.750360 0.550957 O\n0.803525 0.196475 0.750000 O\n0.750360 0.418560 0.050957 O\n0.196475 0.803525 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Ti",
"density": 5.2736630804248215,
"density_atomic": 0.09504692350337396,
"volume": 168.33790521827922,
"volume_molar": 6.335966002925099,
"formula_full": "Ti2 Ga4 O10",
"formula_reduced": "TiGa2O5",
"formula_anonymous": "AB2C5",
"energy": -119.85208719,
"energy_per_atom": -7.490755449375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.98208719,
"band_gap": 2.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.260000Z",
"spacegroup": 15
}
]
}