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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=54",
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"results": [
{
"id": "mp-1201983",
"created_at": "2022-09-04T14:46:58.275802Z",
"structure_string": "Cs6 Pu2 H16 O18\n1.0\n-0.193554 0.000000 8.201352\n-6.462778 5.844084 0.311343\n-6.462778 -5.844084 0.311343\nCs Pu H O\n6 2 16 18\ndirect\n0.549420 0.610856 0.788788 Cs\n0.950580 0.211212 0.389144 Cs\n0.450580 0.389144 0.211212 Cs\n0.049420 0.788788 0.610856 Cs\n0.250000 0.931133 0.068867 Cs\n0.750000 0.068867 0.931133 Cs\n0.000000 0.500000 0.000000 Pu\n0.500000 0.000000 0.500000 Pu\n0.917124 0.443769 0.688981 H\n0.582876 0.311019 0.556231 H\n0.082876 0.556231 0.311019 H\n0.417124 0.688981 0.443769 H\n0.193357 0.084213 0.716797 H\n0.306643 0.283203 0.915787 H\n0.806643 0.915787 0.283203 H\n0.693357 0.716797 0.084213 H\n0.064669 0.226166 0.749711 H\n0.435331 0.250289 0.773834 H\n0.935331 0.773834 0.250289 H\n0.564669 0.749711 0.226166 H\n0.163521 0.453451 0.610493 H\n0.336479 0.389507 0.546549 H\n0.836479 0.546549 0.389507 H\n0.663521 0.610493 0.453451 H\n0.882192 0.685912 0.928842 O\n0.617808 0.071158 0.314088 O\n0.117808 0.314088 0.071158 O\n0.382192 0.928842 0.685912 O\n0.200662 0.596221 0.958837 O\n0.299338 0.041163 0.403779 O\n0.799338 0.403779 0.041163 O\n0.700662 0.958837 0.596221 O\n0.016043 0.415080 0.744065 O\n0.483957 0.255935 0.584920 O\n0.983957 0.584920 0.255935 O\n0.516043 0.744065 0.415080 O\n0.079335 0.110136 0.748496 O\n0.420665 0.251504 0.889864 O\n0.920665 0.889864 0.251504 O\n0.579335 0.748496 0.110136 O\n0.250000 0.475320 0.524680 O\n0.750000 0.524680 0.475320 O\n",
"nsites": 42,
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"elements": [
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"Pu",
"H",
"O"
],
"chemical_system": "Cs-H-O-Pu",
"density": 4.265460411816468,
"density_atomic": 0.0678722429832442,
"volume": 618.8096658359833,
"volume_molar": 8.872759312649654,
"formula_full": "Cs6 Pu2 H16 O18",
"formula_reduced": "Cs3PuH8O9",
"formula_anonymous": "AB3C8D9",
"energy": -253.88568373,
"energy_per_atom": -6.044897231666667,
"energy_above_hull": null,
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"energy_uncorrected": -241.51968373,
"band_gap": 1.2246,
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"updated_at": "2021-11-28T01:37:47.845000Z",
"spacegroup": 15
},
{
"id": "mp-20956",
"created_at": "2022-09-04T14:46:56.889192Z",
"structure_string": "Gd1 Si2 Ni2\n1.0\n-1.987332 1.987332 4.769886\n1.987332 -1.987332 4.769886\n1.987332 1.987332 -4.769886\nGd Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.627118 0.627118 0.000000 Si\n0.372882 0.372882 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Ni"
],
"chemical_system": "Gd-Ni-Si",
"density": 7.28980643057153,
"density_atomic": 0.06635309151299623,
"volume": 75.35443919776785,
"volume_molar": 9.075900794796388,
"formula_full": "Gd1 Si2 Ni2",
"formula_reduced": "Gd(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -40.54243332,
"energy_per_atom": -8.108486664,
"energy_above_hull": null,
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"energy_uncorrected": -40.68443332,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.502000Z",
"spacegroup": 139
},
{
"id": "mp-18566",
"created_at": "2022-09-04T14:46:56.993095Z",
"structure_string": "La4 Sn4 F28\n1.0\n5.871974 0.000000 0.000000\n0.000000 9.391165 0.000000\n0.000000 5.897415 11.144456\nLa Sn F\n4 4 28\ndirect\n0.758135 0.811061 0.265082 La\n0.258135 0.188939 0.234918 La\n0.241865 0.188939 0.734918 La\n0.741865 0.811061 0.765082 La\n0.244372 0.726256 0.542874 Sn\n0.744372 0.273744 0.957126 Sn\n0.755628 0.273744 0.457126 Sn\n0.255628 0.726256 0.042874 Sn\n0.962717 0.715127 0.456397 F\n0.462717 0.284873 0.043603 F\n0.037283 0.284873 0.543603 F\n0.537283 0.715127 0.956397 F\n0.052747 0.709342 0.921780 F\n0.552747 0.290658 0.578220 F\n0.947253 0.290658 0.078220 F\n0.447253 0.709342 0.421780 F\n0.733871 0.513447 0.860945 F\n0.233871 0.486553 0.639055 F\n0.266129 0.486553 0.139055 F\n0.766129 0.513447 0.360945 F\n0.739538 0.033655 0.051888 F\n0.239538 0.966345 0.448112 F\n0.260462 0.966345 0.948112 F\n0.760462 0.033655 0.551888 F\n0.047452 0.743107 0.667032 F\n0.547452 0.256893 0.832968 F\n0.952548 0.256893 0.332968 F\n0.452548 0.743107 0.167032 F\n0.015802 0.268549 0.862781 F\n0.515802 0.731451 0.637219 F\n0.984198 0.731451 0.137219 F\n0.484198 0.268549 0.362781 F\n0.085396 0.968904 0.232645 F\n0.585396 0.031096 0.267355 F\n0.914604 0.031096 0.767355 F\n0.414604 0.968904 0.732645 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"La",
"Sn",
"F"
],
"chemical_system": "F-La-Sn",
"density": 4.221663672745258,
"density_atomic": 0.05857874079699358,
"volume": 614.557423225588,
"volume_molar": 10.280420299353844,
"formula_full": "La4 Sn4 F28",
"formula_reduced": "LaSnF7",
"formula_anonymous": "ABC7",
"energy": -218.58729104,
"energy_per_atom": -6.071869195555555,
"energy_above_hull": null,
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"energy_uncorrected": -205.65129104,
"band_gap": 5.0936,
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"updated_at": "2021-11-28T01:37:47.843000Z",
"spacegroup": 14
},
{
"id": "mp-22559",
"created_at": "2022-09-04T14:46:57.859818Z",
"structure_string": "Pu1 Si2 Ru2\n1.0\n-2.078709 2.078709 4.888389\n2.078709 -2.078709 4.888389\n2.078709 2.078709 -4.888389\nPu Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.629743 0.629743 0.000000 Si\n0.370257 0.370257 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"Si",
"Ru"
],
"chemical_system": "Pu-Ru-Si",
"density": 9.87207949788065,
"density_atomic": 0.05917753378951726,
"volume": 84.4915237222289,
"volume_molar": 10.176396977642831,
"formula_full": "Pu1 Si2 Ru2",
"formula_reduced": "Pu(SiRu)2",
"formula_anonymous": "AB2C2",
"energy": -47.16856043,
"energy_per_atom": -9.433712086,
"energy_above_hull": null,
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"energy_uncorrected": -47.31056043000001,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.990000Z",
"spacegroup": 139
},
{
"id": "mp-558295",
"created_at": "2022-09-04T14:46:57.861649Z",
"structure_string": "C4 S12 N20 Cl4\n1.0\n10.972686 0.000000 0.000000\n0.000000 5.011016 0.000000\n0.000000 3.826972 14.259928\nC S N Cl\n4 12 20 4\ndirect\n0.360591 0.944232 0.808794 C\n0.639409 0.055768 0.191206 C\n0.139409 0.944232 0.308794 C\n0.860591 0.055768 0.691206 C\n0.777601 0.717385 0.303531 S\n0.222399 0.282615 0.696469 S\n0.331769 0.104235 0.545212 S\n0.722399 0.717385 0.803531 S\n0.970214 0.701712 0.820922 S\n0.029786 0.298288 0.179078 S\n0.831769 0.895765 0.954788 S\n0.277601 0.282615 0.196469 S\n0.470214 0.298288 0.679078 S\n0.168231 0.104235 0.045212 S\n0.668231 0.895765 0.454788 S\n0.529786 0.701712 0.320922 S\n0.039688 0.155231 0.083033 N\n0.753843 0.978920 0.212245 N\n0.960312 0.844769 0.916967 N\n0.746157 0.978920 0.712245 N\n0.033040 0.025479 0.268831 N\n0.253843 0.021080 0.287755 N\n0.466960 0.025479 0.768831 N\n0.284898 0.131206 0.102385 N\n0.246157 0.021080 0.787755 N\n0.845051 0.523164 0.822924 N\n0.715102 0.868794 0.897615 N\n0.154949 0.476836 0.177076 N\n0.533040 0.974521 0.231169 N\n0.784898 0.868794 0.397615 N\n0.539688 0.844769 0.416967 N\n0.460312 0.155231 0.583033 N\n0.654949 0.523164 0.322924 N\n0.345051 0.476836 0.677076 N\n0.966960 0.974521 0.731169 N\n0.215102 0.131206 0.602385 N\n0.374259 0.684524 0.913431 Cl\n0.874259 0.315476 0.586569 Cl\n0.125741 0.684524 0.413431 Cl\n0.625741 0.315476 0.086569 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-S",
"density": 1.810263043902455,
"density_atomic": 0.05101570795178311,
"volume": 784.0722319840298,
"volume_molar": 11.804483367538005,
"formula_full": "C4 S12 N20 Cl4",
"formula_reduced": "CS3N5Cl",
"formula_anonymous": "ABC3D5",
"energy": -249.56595305,
"energy_per_atom": -6.23914882625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:49.381000Z",
"spacegroup": 14
},
{
"id": "mp-1193724",
"created_at": "2022-09-04T14:46:56.159006Z",
"structure_string": "K2 Zn4 P4 H2 O16\n1.0\n5.289266 0.000000 0.000000\n-2.632379 8.529258 0.000000\n-1.927080 -1.771010 9.198512\nK Zn P H O\n2 4 4 2 16\ndirect\n0.404126 0.695006 0.679263 K\n0.595874 0.304994 0.320737 K\n0.220684 0.613988 0.236869 Zn\n0.779316 0.386012 0.763131 Zn\n0.684507 0.885424 0.108908 Zn\n0.315493 0.114576 0.891092 Zn\n0.087190 0.755471 0.945546 P\n0.912810 0.244529 0.054454 P\n0.845893 0.749348 0.395502 P\n0.154107 0.250652 0.604498 P\n0.966900 0.916330 0.608474 H\n0.033100 0.083670 0.391526 H\n0.966061 0.404173 0.153742 O\n0.033939 0.595827 0.846258 O\n0.283524 0.763432 0.097891 O\n0.716476 0.236568 0.902109 O\n0.743333 0.112671 0.122371 O\n0.256667 0.887329 0.877629 O\n0.818041 0.778153 0.965522 O\n0.181959 0.221847 0.034478 O\n0.584500 0.606982 0.329253 O\n0.415500 0.393018 0.670747 O\n0.852248 0.892891 0.317401 O\n0.147752 0.107109 0.682599 O\n0.100496 0.697913 0.402032 O\n0.899504 0.302087 0.597968 O\n0.843160 0.804732 0.560538 O\n0.156840 0.195268 0.439462 O\n",
"nsites": 28,
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"elements": [
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"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P-Zn",
"density": 2.8880318588436515,
"density_atomic": 0.06747358600291208,
"volume": 414.9772030612328,
"volume_molar": 8.925182603663739,
"formula_full": "K2 Zn4 P4 H2 O16",
"formula_reduced": "KZn2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -181.44253875,
"energy_per_atom": -6.480090669642857,
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"total_magnetization": 4.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.128000Z",
"spacegroup": 2
},
{
"id": "mp-30221",
"created_at": "2022-09-04T14:46:56.902066Z",
"structure_string": "Ba10 P10 I6\n1.0\n2.303654 21.578861 0.000000\n-2.303654 21.578861 0.000000\n0.000000 0.404030 9.563611\nBa P I\n10 10 6\ndirect\n0.940367 0.940367 0.792846 Ba\n0.059633 0.059633 0.207154 Ba\n0.958338 0.958338 0.350972 Ba\n0.041662 0.041662 0.649028 Ba\n0.361533 0.361533 0.586654 Ba\n0.638467 0.638467 0.413346 Ba\n0.342029 0.342029 0.047440 Ba\n0.657971 0.657971 0.952560 Ba\n0.260080 0.260080 0.777951 Ba\n0.739920 0.739920 0.222049 Ba\n0.790892 0.790892 0.972249 P\n0.209108 0.209108 0.027751 P\n0.820216 0.820216 0.782751 P\n0.179784 0.179784 0.217249 P\n0.869363 0.869363 0.826338 P\n0.130637 0.130637 0.173662 P\n0.436600 0.436600 0.559992 P\n0.563400 0.563400 0.440008 P\n0.485821 0.485821 0.604132 P\n0.514179 0.514179 0.395868 P\n0.875031 0.875031 0.299538 I\n0.124969 0.124969 0.700462 I\n0.289852 0.289852 0.395564 I\n0.710148 0.710148 0.604436 I\n0.448861 0.448861 0.067981 I\n0.551139 0.551139 0.932019 I\n",
"nsites": 26,
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"elements": [
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"P",
"I"
],
"chemical_system": "Ba-I-P",
"density": 4.269036077727443,
"density_atomic": 0.027344858577610747,
"volume": 950.8185945159036,
"volume_molar": 22.022936205385136,
"formula_full": "Ba10 P10 I6",
"formula_reduced": "Ba5P5I3",
"formula_anonymous": "A3B5C5",
"energy": -117.28882572,
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"total_magnetization": 4.8e-05,
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"updated_at": "2021-11-28T01:37:46.500000Z",
"spacegroup": 12
},
{
"id": "mp-16533",
"created_at": "2022-09-04T14:46:57.878644Z",
"structure_string": "Ba2 Nd4 Fe2 S10\n1.0\n-3.948927 3.948927 6.757434\n3.948927 -3.948927 6.757434\n3.948927 3.948927 -6.757434\nBa Nd Fe S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.338092 0.161908 0.500000 Nd\n0.161908 0.661908 0.823816 Nd\n0.838092 0.338092 0.176184 Nd\n0.661908 0.838092 0.500000 Nd\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.487662 0.987662 0.204579 S\n0.216916 0.716916 0.204579 S\n0.512338 0.012338 0.795421 S\n0.012338 0.216916 0.500000 S\n0.716916 0.512338 0.500000 S\n0.987662 0.783084 0.500000 S\n0.283084 0.487662 0.500000 S\n0.783084 0.283084 0.795421 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
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"elements": [
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"Nd",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-Nd-S",
"density": 5.058261216630759,
"density_atomic": 0.04270438681539412,
"volume": 421.5023640969677,
"volume_molar": 14.101925373692831,
"formula_full": "Ba2 Nd4 Fe2 S10",
"formula_reduced": "BaNd2FeS5",
"formula_anonymous": "ABC2D5",
"energy": -116.57787438,
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"updated_at": "2021-11-28T01:37:45.499000Z",
"spacegroup": 140
},
{
"id": "mp-1204726",
"created_at": "2022-09-04T14:46:56.882598Z",
"structure_string": "Ba12 Ga4 S16 Br4\n1.0\n8.652492 0.000000 0.000000\n0.000000 9.708967 0.000000\n0.000000 0.000000 12.533810\nBa Ga S Br\n12 4 16 4\ndirect\n0.416953 0.750000 0.474399 Ba\n0.083047 0.750000 0.974399 Ba\n0.583047 0.250000 0.525601 Ba\n0.916953 0.250000 0.025601 Ba\n0.910769 0.520267 0.335042 Ba\n0.589231 0.979733 0.835042 Ba\n0.089231 0.020267 0.664958 Ba\n0.410769 0.479733 0.164958 Ba\n0.089231 0.479733 0.664958 Ba\n0.410769 0.020267 0.164958 Ba\n0.910769 0.979733 0.335042 Ba\n0.589231 0.520267 0.835042 Ba\n0.689179 0.750000 0.104127 Ga\n0.810821 0.750000 0.604127 Ga\n0.310821 0.250000 0.895873 Ga\n0.189179 0.250000 0.395873 Ga\n0.814420 0.550459 0.070616 S\n0.685580 0.949541 0.570616 S\n0.185580 0.050459 0.929384 S\n0.314420 0.449541 0.429384 S\n0.185580 0.449541 0.929384 S\n0.314420 0.050459 0.429384 S\n0.814420 0.949541 0.070616 S\n0.685580 0.550459 0.570616 S\n0.637461 0.750000 0.283555 S\n0.862539 0.750000 0.783555 S\n0.362539 0.250000 0.716445 S\n0.137461 0.250000 0.216445 S\n0.466048 0.750000 0.005749 S\n0.033952 0.750000 0.505749 S\n0.533952 0.250000 0.994251 S\n0.966048 0.250000 0.494251 S\n0.168800 0.750000 0.232053 Br\n0.331200 0.750000 0.732053 Br\n0.831200 0.250000 0.767947 Br\n0.668800 0.250000 0.267947 Br\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"S",
"Br"
],
"chemical_system": "Ba-Br-Ga-S",
"density": 4.351888410686526,
"density_atomic": 0.03419047720871441,
"volume": 1052.92475972884,
"volume_molar": 17.61350309104515,
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