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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1728",
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"results": [
{
"id": "mp-1226171",
"created_at": "2022-09-04T14:44:18.563285Z",
"structure_string": "Cu4 H6 N2 O10\n1.0\n-5.713810 0.000037 0.732593\n-0.001214 -6.100570 0.011480\n-0.234496 -0.005776 6.724936\nCu H N O\n4 6 2 10\ndirect\n0.502134 0.259984 0.001745 Cu\n0.497925 0.759982 0.998283 Cu\n0.000224 0.009460 0.005475 Cu\n0.000093 0.509368 0.994146 Cu\n0.401020 0.516299 0.732713 H\n0.639631 0.530818 0.267806 H\n0.005562 0.248029 0.709156 H\n0.994320 0.746634 0.290285 H\n0.360827 0.032263 0.731946 H\n0.599765 0.014841 0.267128 H\n0.196948 0.197153 0.466786 N\n0.802793 0.696722 0.532612 N\n0.341131 0.505665 0.880140 O\n0.662744 0.514044 0.116452 O\n0.919038 0.256116 0.850277 O\n0.081083 0.755192 0.149236 O\n0.174481 0.251926 0.291208 O\n0.824660 0.752629 0.707687 O\n0.337648 0.014851 0.883406 O\n0.659185 0.004932 0.119616 O\n0.382833 0.089875 0.487315 O\n0.616954 0.589218 0.512583 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O",
"density": 3.1894889324307893,
"density_atomic": 0.09427249550247953,
"volume": 233.36605107076392,
"volume_molar": 6.38801458251586,
"formula_full": "Cu4 H6 N2 O10",
"formula_reduced": "Cu2H3NO5",
"formula_anonymous": "AB2C3D5",
"energy": -123.46836724,
"energy_per_atom": -5.612198510909091,
"energy_above_hull": null,
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"energy_uncorrected": -116.59836724,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.469000Z",
"spacegroup": 4
},
{
"id": "mp-625652",
"created_at": "2022-09-04T14:44:18.579190Z",
"structure_string": "H36 Br4 O16\n1.0\n11.596895 0.000000 0.000000\n0.000000 7.161291 0.000000\n0.000000 2.442092 7.043298\nH Br O\n36 4 16\ndirect\n0.308948 0.509789 0.852420 H\n0.249965 0.498399 0.667371 H\n0.808948 0.490211 0.147580 H\n0.749965 0.501601 0.332629 H\n0.306599 0.385316 0.381636 H\n0.181890 0.325466 0.475625 H\n0.806599 0.614684 0.618364 H\n0.681890 0.674534 0.524375 H\n0.187517 0.666244 0.132368 H\n0.321068 0.661616 0.125947 H\n0.687517 0.333756 0.867632 H\n0.821068 0.338384 0.874053 H\n0.303262 0.145106 0.163443 H\n0.250108 0.932164 0.166742 H\n0.803262 0.854894 0.836557 H\n0.750108 0.067836 0.833258 H\n0.236049 0.781832 0.688833 H\n0.244436 0.962229 0.492839 H\n0.736049 0.218168 0.311167 H\n0.744436 0.037771 0.507161 H\n0.365940 0.125668 0.847162 H\n0.321529 0.000633 0.706012 H\n0.865940 0.874332 0.152838 H\n0.821529 0.999367 0.293988 H\n0.541085 0.667206 0.022470 H\n0.491917 0.888728 0.903468 H\n0.641176 0.857156 0.905477 H\n0.041085 0.332794 0.977530 H\n0.141176 0.142844 0.094523 H\n0.991917 0.111272 0.096532 H\n0.506788 0.446373 0.526993 H\n0.467203 0.188155 0.637400 H\n0.552915 0.272355 0.437548 H\n0.052915 0.727645 0.562452 H\n0.006788 0.553627 0.473007 H\n0.967203 0.811845 0.362600 H\n0.481755 0.723015 0.483064 Br\n0.981755 0.276985 0.516936 Br\n0.447349 0.364449 0.080301 Br\n0.947349 0.635551 0.919699 Br\n0.236854 0.543936 0.778657 O\n0.736854 0.456064 0.221343 O\n0.253570 0.399818 0.478381 O\n0.753570 0.600182 0.521619 O\n0.254449 0.750584 0.089703 O\n0.754449 0.249416 0.910297 O\n0.233632 0.059453 0.196854 O\n0.733632 0.940547 0.803146 O\n0.230799 0.931669 0.629827 O\n0.730799 0.068331 0.370173 O\n0.397255 0.051999 0.768469 O\n0.897255 0.948001 0.231531 O\n0.557651 0.811487 0.984056 O\n0.057651 0.188513 0.015944 O\n0.532148 0.294024 0.556916 O\n0.032148 0.705976 0.443084 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 1.7370604515239665,
"density_atomic": 0.09573680209999151,
"volume": 584.937022875605,
"volume_molar": 6.29030908480756,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy": -271.83492799,
"energy_per_atom": -4.854195142678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.70692799,
"band_gap": 3.4937,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 4
},
{
"id": "mp-1219650",
"created_at": "2022-09-04T14:44:18.601298Z",
"structure_string": "Rb4 Zn2 I8\n1.0\n-0.016683 0.000000 -7.862640\n0.000000 -8.412181 0.000000\n-9.969345 0.000000 3.599110\nRb Zn I\n4 2 8\ndirect\n0.305001 0.749725 0.963440 Rb\n0.694999 0.249725 0.036560 Rb\n0.202996 0.749513 0.414281 Rb\n0.797004 0.249513 0.585719 Rb\n0.697043 0.751214 0.784161 Zn\n0.302957 0.251214 0.215839 Zn\n0.483845 0.499655 0.722932 I\n0.516155 0.999655 0.277068 I\n0.519844 0.502011 0.278318 I\n0.480156 0.002011 0.721682 I\n0.866350 0.762248 0.047319 I\n0.133650 0.262248 0.952681 I\n0.919875 0.760234 0.646070 I\n0.080125 0.260234 0.353930 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"I"
],
"chemical_system": "I-Rb-Zn",
"density": 3.744156167020807,
"density_atomic": 0.02121543122861437,
"volume": 659.8970272693521,
"volume_molar": 28.385662752297115,
"formula_full": "Rb4 Zn2 I8",
"formula_reduced": "Rb2ZnI4",
"formula_anonymous": "AB2C4",
"energy": -37.70942994000001,
"energy_per_atom": -2.6935307100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -34.67742994,
"band_gap": 3.1143,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.121000Z",
"spacegroup": 4
},
{
"id": "mp-1218391",
"created_at": "2022-09-04T14:44:18.915626Z",
"structure_string": "Sr2 Ca2 Ti2 Mn2 O12\n1.0\n-0.000005 -5.453876 -0.000026\n-5.468158 -0.000005 0.002826\n0.002673 -0.000036 -7.703563\nSr Ca Ti Mn O\n2 2 2 2 12\ndirect\n0.987822 0.503722 0.749463 Sr\n0.487811 0.996297 0.750545 Sr\n0.018472 0.497119 0.250321 Ca\n0.518463 0.002900 0.249690 Ca\n0.500051 0.501949 0.004944 Ti\n0.000076 0.998080 0.495044 Ti\n0.000018 0.998836 0.003885 Mn\n0.499957 0.501012 0.495998 Mn\n0.501917 0.455254 0.747250 O\n0.001909 0.044761 0.752777 O\n0.491141 0.562901 0.252764 O\n0.991139 0.937120 0.247257 O\n0.228313 0.733474 0.979283 O\n0.728321 0.766531 0.520732 O\n0.767203 0.273332 0.464629 O\n0.267213 0.226666 0.035384 O\n0.771739 0.266172 0.035867 O\n0.271724 0.233858 0.464149 O\n0.233359 0.728984 0.520479 O\n0.733351 0.771031 0.979539 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.719800755281285,
"density_atomic": 0.08705467942611878,
"volume": 229.74066565799626,
"volume_molar": 6.917653134442757,
"formula_full": "Sr2 Ca2 Ti2 Mn2 O12",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -161.29825143000002,
"energy_per_atom": -8.0649125715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.71825143,
"band_gap": 1.536,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.379000Z",
"spacegroup": 4
},
{
"id": "mp-12193",
"created_at": "2022-09-04T14:44:19.609992Z",
"structure_string": "Nd8 Ti8 O28\n1.0\n5.524294 0.000000 0.000000\n0.000000 7.702914 0.000000\n0.000000 1.949565 13.147029\nNd Ti O\n8 8 28\ndirect\n0.753384 0.730595 0.085416 Nd\n0.253384 0.269405 0.914584 Nd\n0.739962 0.217779 0.123959 Nd\n0.239962 0.782221 0.876041 Nd\n0.354979 0.645115 0.430677 Nd\n0.854979 0.354885 0.569323 Nd\n0.282371 0.148985 0.382087 Nd\n0.782371 0.851015 0.617913 Nd\n0.255816 0.971313 0.124062 Ti\n0.755816 0.028687 0.875938 Ti\n0.257683 0.468297 0.121236 Ti\n0.757683 0.531703 0.878764 Ti\n0.793394 0.914398 0.326064 Ti\n0.293394 0.085602 0.673936 Ti\n0.784209 0.429741 0.320285 Ti\n0.284209 0.570259 0.679715 Ti\n0.013255 0.546908 0.978328 O\n0.513255 0.453092 0.021672 O\n0.012120 0.964728 0.976354 O\n0.512120 0.035272 0.023646 O\n0.312196 0.722145 0.111425 O\n0.812196 0.277855 0.888575 O\n0.159507 0.227064 0.092433 O\n0.659507 0.772936 0.907567 O\n0.932167 0.930292 0.180554 O\n0.432167 0.069708 0.819446 O\n0.935268 0.480103 0.182212 O\n0.435268 0.519897 0.817788 O\n0.445270 0.005319 0.231806 O\n0.945270 0.994681 0.768194 O\n0.448788 0.380883 0.228946 O\n0.948788 0.619117 0.771054 O\n0.688099 0.673485 0.307763 O\n0.188099 0.326515 0.692237 O\n0.851742 0.172256 0.306160 O\n0.351742 0.827744 0.693840 O\n0.078076 0.871783 0.386908 O\n0.067247 0.631423 0.571695 O\n0.578076 0.128217 0.613092 O\n0.552499 0.576626 0.594584 O\n0.584966 0.910162 0.441572 O\n0.084966 0.089838 0.558428 O\n0.567247 0.368577 0.428305 O\n0.052499 0.423374 0.405416 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 5.89139949749228,
"density_atomic": 0.07864900324317413,
"volume": 559.4476495011235,
"volume_molar": 7.656982938970248,
"formula_full": "Nd8 Ti8 O28",
"formula_reduced": "Nd2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -404.0147819,
"energy_per_atom": -9.18215413409091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -384.7787819,
"band_gap": 2.9034,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.247000Z",
"spacegroup": 4
},
{
"id": "mp-771329",
"created_at": "2022-09-04T14:44:19.255379Z",
"structure_string": "Na6 Cr2 P2 C2 O14\n1.0\n9.161903 -0.134957 -0.000344\n-0.011566 5.356364 -0.000158\n-0.000261 -0.000189 6.580749\nNa Cr P C O\n6 2 2 2 14\ndirect\n0.004302 0.003797 0.481801 Na\n0.175130 0.444944 0.208247 Na\n0.486493 0.494071 0.498639 Na\n0.513515 0.506355 0.998624 Na\n0.824889 0.555161 0.708371 Na\n0.995672 0.996436 0.981757 Na\n0.290814 0.037422 0.739740 Cr\n0.709039 0.961854 0.239800 Cr\n0.351516 0.986222 0.238829 P\n0.648510 0.013766 0.739136 P\n0.137322 0.501606 0.737442 C\n0.862695 0.498454 0.237499 C\n0.036709 0.326821 0.735402 O\n0.099553 0.736188 0.733614 O\n0.255971 0.061016 0.050585 O\n0.260350 0.074306 0.427318 O\n0.274041 0.443640 0.746109 O\n0.375133 0.702767 0.240875 O\n0.498049 0.136482 0.235054 O\n0.501951 0.863617 0.735138 O\n0.624850 0.297273 0.741345 O\n0.726006 0.556410 0.246150 O\n0.739670 0.925566 0.927572 O\n0.744102 0.938553 0.551127 O\n0.900460 0.263940 0.233636 O\n0.963257 0.673331 0.235390 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Na-O-P",
"density": 2.8378235802583105,
"density_atomic": 0.0805111563759305,
"volume": 322.93661115235113,
"volume_molar": 7.479883572757093,
"formula_full": "Na6 Cr2 P2 C2 O14",
"formula_reduced": "Na3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -186.15428731,
"energy_per_atom": -7.1597802811538465,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -172.53828731,
"band_gap": 2.5348,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9996795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.550000Z",
"spacegroup": 4
},
{
"id": "mp-779443",
"created_at": "2022-09-04T14:44:19.576003Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.326318 0.000000 0.000000\n0.000000 4.771640 0.000000\n0.000000 1.897298 7.377592\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.633890 0.137274 0.401971 Li\n0.133890 0.862726 0.598029 Li\n0.863231 0.648157 0.906409 Li\n0.363231 0.351843 0.093591 Li\n0.000052 0.249610 0.246208 Mn\n0.500052 0.750390 0.753792 Mn\n0.646134 0.120771 0.012670 P\n0.146134 0.879229 0.987330 P\n0.850901 0.623035 0.505382 P\n0.350901 0.376965 0.494618 P\n0.489257 0.716511 0.262772 H\n0.989257 0.283489 0.737228 H\n0.466252 0.134367 0.593238 O\n0.810574 0.238903 0.047455 O\n0.167400 0.104390 0.104175 O\n0.558225 0.991529 0.192946 O\n0.966252 0.865633 0.406762 O\n0.688970 0.736629 0.548654 O\n0.058225 0.008471 0.807054 O\n0.667400 0.895610 0.895825 O\n0.332454 0.609485 0.603504 O\n0.940025 0.497015 0.692413 O\n0.310574 0.761097 0.952545 O\n0.032731 0.633613 0.092341 O\n0.440025 0.502985 0.307587 O\n0.832454 0.390515 0.396496 O\n0.188970 0.263371 0.451346 O\n0.532731 0.366387 0.907659 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.94329623449494,
"density_atomic": 0.09552625088336886,
"volume": 293.1131468164298,
"volume_molar": 6.304173674053879,
"formula_full": "Li4 Mn2 P4 H2 O16",
"formula_reduced": "Li2MnP2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -202.54296707,
"energy_per_atom": -7.233677395357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -188.21496707,
"band_gap": 0.7346999999999999,
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"is_magnetic": true,
"total_magnetization": 7.9996231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.501000Z",
"spacegroup": 4
},
{
"id": "mp-1105157",
"created_at": "2022-09-04T14:44:19.706042Z",
"structure_string": "Rb2 Nd2 Mn2 W2 O12\n1.0\n5.563592 0.000000 -0.210239\n0.000000 5.674125 0.000000\n0.013917 0.000000 9.622665\nRb Nd Mn W O\n2 2 2 2 12\ndirect\n0.232543 0.772019 0.010126 Rb\n0.767457 0.272019 0.989874 Rb\n0.263362 0.816982 0.500256 Nd\n0.736638 0.316982 0.499744 Nd\n0.747536 0.777402 0.298457 Mn\n0.252464 0.277402 0.701543 Mn\n0.771247 0.768232 0.727044 W\n0.228753 0.268232 0.272956 W\n0.556401 0.033247 0.661161 O\n0.443599 0.533247 0.338838 O\n0.510323 0.059595 0.339407 O\n0.489677 0.559595 0.660593 O\n0.949903 0.460436 0.264633 O\n0.050097 0.960436 0.735367 O\n0.949696 0.478199 0.738738 O\n0.050304 0.978199 0.261262 O\n0.848028 0.736305 0.510015 O\n0.151972 0.236305 0.489985 O\n0.702477 0.780974 0.911372 O\n0.297523 0.280974 0.088628 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Mn",
"W",
"O"
],
"chemical_system": "Mn-Nd-O-Rb-W",
"density": 6.171029805511781,
"density_atomic": 0.06583498204770984,
"volume": 303.7898603132638,
"volume_molar": 9.14732650133606,
"formula_full": "Rb2 Nd2 Mn2 W2 O12",
"formula_reduced": "RbNdMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -167.59833405999998,
"energy_per_atom": -8.379916703,
"energy_above_hull": null,
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"energy_uncorrected": -147.14233406,
"band_gap": 2.6501,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.021000Z",
"spacegroup": 4
},
{
"id": "mp-754669",
"created_at": "2022-09-04T14:44:20.020892Z",
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{
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{
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}