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{
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"results": [
{
"id": "mp-1227401",
"created_at": "2022-09-04T14:44:27.270524Z",
"structure_string": "Ca1 Dy2 Te4\n1.0\n4.411803 0.000000 0.000000\n0.000000 7.537070 0.000000\n0.000000 2.384908 7.375537\nCa Dy Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.760330 0.245311 Te\n0.000000 0.254345 0.238432 Te\n0.500000 0.239670 0.754689 Te\n0.000000 0.745655 0.761568 Te\n",
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{
"id": "mp-1030107",
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"structure_string": "Te6 Mo1 W3 Se2\n1.0\n1.748998 -3.029353 0.000000\n1.748998 3.029353 0.000000\n0.000000 0.000000 39.676320\nTe Mo W Se\n6 1 3 2\ndirect\n0.000000 0.000000 0.328239 Te\n0.333333 0.666667 0.047752 Te\n0.333333 0.666667 0.423224 Te\n0.333333 0.666667 0.140094 Te\n0.333333 0.666667 0.516120 Te\n0.000000 0.000000 0.235343 Te\n0.000000 0.000000 0.093903 Mo\n0.000000 0.000000 0.469685 W\n0.333333 0.666667 0.281798 W\n0.333333 0.666667 0.657543 W\n0.000000 0.000000 0.698433 Se\n0.000000 0.000000 0.616614 Se\n",
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"elements": [
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"volume": 420.436658641002,
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"formula_full": "Te6 Mo1 W3 Se2",
"formula_reduced": "Te6MoW3Se2",
"formula_anonymous": "AB2C3D6",
"energy": -81.75527181,
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"total_magnetization": 7.6e-06,
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"updated_at": "2021-11-28T01:36:04.145000Z",
"spacegroup": 156
},
{
"id": "mp-1186558",
"created_at": "2022-09-04T14:47:23.483342Z",
"structure_string": "Pm2 Br4\n1.0\n7.480749 0.000000 0.000000\n0.000000 7.480749 0.000000\n0.000000 0.000000 3.756545\nPm Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pm\n0.281609 0.281609 0.000000 Br\n0.718391 0.718391 0.000000 Br\n0.218391 0.781609 0.500000 Br\n0.781609 0.218391 0.500000 Br\n",
"nsites": 6,
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"density": 4.815337065395193,
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"volume": 210.2222897124123,
"volume_molar": 21.09980365896078,
"formula_full": "Pm2 Br4",
"formula_reduced": "PmBr2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:38:08.052000Z",
"spacegroup": 136
},
{
"id": "mp-1028646",
"created_at": "2022-09-04T14:46:12.680904Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n1.748983 -3.029327 0.000000\n1.748983 3.029327 0.000000\n0.000000 0.000000 39.678223\nTe Mo W Se\n6 1 3 2\ndirect\n0.333333 0.666667 0.327963 Te\n0.333333 0.666667 0.703985 Te\n0.666667 0.333333 0.423209 Te\n0.666667 0.333333 0.516112 Te\n0.333333 0.666667 0.235616 Te\n0.333333 0.666667 0.611080 Te\n0.666667 0.333333 0.281776 Mo\n0.333333 0.666667 0.093915 W\n0.333333 0.666667 0.469659 W\n0.666667 0.333333 0.657550 W\n0.666667 0.333333 0.053029 Se\n0.666667 0.333333 0.134853 Se\n",
"nsites": 12,
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"elements": [
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"density": 6.204485874036426,
"density_atomic": 0.028540875598511466,
"volume": 420.4496094936153,
"volume_molar": 21.100056090479864,
"formula_full": "Te6 Mo1 W3 Se2",
"formula_reduced": "Te6MoW3Se2",
"formula_anonymous": "AB2C3D6",
"energy": -81.75511915,
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"updated_at": "2021-11-28T01:37:21.447000Z",
"spacegroup": 156
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{
"id": "mp-1223727",
"created_at": "2022-09-04T14:42:02.041599Z",
"structure_string": "In1 Te5 Pb4\n1.0\n-2.299631 2.299631 16.564360\n2.299631 -2.299631 16.564360\n2.299631 2.299631 -16.564360\nIn Te Pb\n1 5 4\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Te\n0.699919 0.699919 0.000000 Te\n0.099500 0.099500 0.000000 Te\n0.900500 0.900500 0.000000 Te\n0.300081 0.300081 0.000000 Te\n0.400125 0.400125 0.000000 Pb\n0.800158 0.800158 0.000000 Pb\n0.199842 0.199842 0.000000 Pb\n0.599875 0.599875 0.000000 Pb\n",
"nsites": 10,
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"elements": [
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"Te",
"Pb"
],
"chemical_system": "In-Pb-Te",
"density": 7.4954849322516495,
"density_atomic": 0.02853967604192512,
"volume": 350.3894012430233,
"volume_molar": 21.10094295097605,
"formula_full": "In1 Te5 Pb4",
"formula_reduced": "InTe5Pb4",
"formula_anonymous": "AB4C5",
"energy": -39.05285868,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.321000Z",
"spacegroup": 139
},
{
"id": "mp-1114032",
"created_at": "2022-09-04T14:42:24.243364Z",
"structure_string": "K1 Rb2 Tm1 Cl6\n1.0\n0.000000 5.595560 5.595560\n5.595560 0.000000 5.595560\n5.595560 5.595560 0.000000\nK Rb Tm Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.767793 0.232207 0.232207 Cl\n0.232207 0.232207 0.767793 Cl\n0.232207 0.767793 0.767793 Cl\n0.232207 0.767793 0.232207 Cl\n0.767793 0.232207 0.767793 Cl\n0.767793 0.767793 0.232207 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Tm",
"Cl"
],
"chemical_system": "Cl-K-Rb-Tm",
"density": 2.8040115949747304,
"density_atomic": 0.028539038246893147,
"volume": 350.3972318019032,
"volume_molar": 21.101414518254096,
"formula_full": "K1 Rb2 Tm1 Cl6",
"formula_reduced": "KRb2TmCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.39131956,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:45.775000Z",
"spacegroup": 225
},
{
"id": "mp-29689",
"created_at": "2022-09-04T14:43:08.119727Z",
"structure_string": "Nb6 Te2 I14\n1.0\n3.866772 -6.697446 0.000000\n3.866772 6.697446 0.000000\n0.000000 0.000000 14.883421\nNb Te I\n6 2 14\ndirect\n0.867623 0.132377 0.249295 Nb\n0.735245 0.867623 0.749295 Nb\n0.132377 0.264755 0.749295 Nb\n0.867623 0.735245 0.249295 Nb\n0.264755 0.132377 0.249295 Nb\n0.132377 0.867623 0.749295 Nb\n0.000000 0.000000 0.109215 Te\n0.000000 0.000000 0.609215 Te\n0.666667 0.333333 0.347471 I\n0.333333 0.666667 0.847471 I\n0.167137 0.832863 0.374300 I\n0.334274 0.167137 0.874300 I\n0.832863 0.665726 0.874300 I\n0.167137 0.334274 0.374300 I\n0.665726 0.832863 0.374300 I\n0.832863 0.167137 0.874300 I\n0.498799 0.501201 0.145909 I\n0.997598 0.498799 0.645909 I\n0.501201 0.002402 0.645909 I\n0.498799 0.997598 0.145909 I\n0.002402 0.501201 0.145909 I\n0.501201 0.498799 0.645909 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.577519084407495,
"density_atomic": 0.02853856506458298,
"volume": 770.8866914021024,
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"formula_full": "Nb6 Te2 I14",
"formula_reduced": "Nb3TeI7",
"formula_anonymous": "AB3C7",
"energy": -106.3321781,
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"spacegroup": 186
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{
"id": "mp-1213394",
"created_at": "2022-09-04T14:44:30.088976Z",
"structure_string": "Cs8 Tl8 S16\n1.0\n5.762931 5.852855 -1.032205\n5.762931 -5.852855 -1.032205\n0.011302 0.000000 -16.623906\nCs Tl S\n8 8 16\ndirect\n0.345820 0.222902 0.613556 Cs\n0.654180 0.777098 0.386444 Cs\n0.777098 0.654180 0.886444 Cs\n0.222902 0.345820 0.113556 Cs\n0.774897 0.151883 0.891528 Cs\n0.225103 0.848117 0.108472 Cs\n0.848117 0.225103 0.608472 Cs\n0.151883 0.774897 0.391528 Cs\n0.290215 0.913193 0.836816 Tl\n0.709785 0.086807 0.163184 Tl\n0.086807 0.709785 0.663184 Tl\n0.913193 0.290215 0.336816 Tl\n0.581287 0.709809 0.662444 Tl\n0.418713 0.290191 0.337556 Tl\n0.290191 0.418713 0.837556 Tl\n0.709809 0.581287 0.162444 Tl\n0.569780 0.945842 0.749291 S\n0.430220 0.054158 0.250709 S\n0.054158 0.430220 0.750709 S\n0.945842 0.569780 0.249291 S\n0.358112 0.733549 0.566847 S\n0.641888 0.266451 0.433153 S\n0.266451 0.641888 0.933153 S\n0.733549 0.358112 0.066847 S\n0.569795 0.430205 0.750000 S\n0.430205 0.569795 0.250000 S\n0.268198 0.142193 0.930006 S\n0.731802 0.857807 0.069994 S\n0.857807 0.731802 0.569994 S\n0.142193 0.268198 0.430006 S\n0.054123 0.945877 0.750000 S\n0.945877 0.054123 0.250000 S\n",
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"elements": [
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"density": 4.755710108470417,
"density_atomic": 0.028538333659106713,
"volume": 1121.298825020523,
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"formula_full": "Cs8 Tl8 S16",
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"updated_at": "2021-11-28T01:36:40.036000Z",
"spacegroup": 15
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{
"id": "mp-1213644",
"created_at": "2022-09-04T14:44:18.632111Z",
"structure_string": "Cs2 Sc2 Br6\n1.0\n0.000000 0.000000 -6.267317\n-4.017484 -6.958487 0.000000\n-4.017484 6.958487 0.000000\nCs Sc Br\n2 2 6\ndirect\n0.250000 0.666667 0.333333 Cs\n0.750000 0.333333 0.666667 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.750000 0.836758 0.163242 Br\n0.250000 0.163242 0.836758 Br\n0.750000 0.326483 0.163242 Br\n0.250000 0.673517 0.836758 Br\n0.750000 0.836758 0.673517 Br\n0.250000 0.163242 0.326483 Br\n",
"nsites": 10,
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"Sc",
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],
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"volume": 350.41334193705643,
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"formula_full": "Cs2 Sc2 Br6",
"formula_reduced": "CsScBr3",
"formula_anonymous": "ABC3",
"energy": -44.40707495,
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"updated_at": "2021-11-28T01:36:28.354000Z",
"spacegroup": 194
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{
"id": "mp-772891",
"created_at": "2022-09-04T14:39:16.831011Z",
"structure_string": "Ba8 La8 Br40\n1.0\n7.692735 0.000000 0.000000\n0.000000 15.717307 0.000000\n0.000000 0.000000 16.230976\nBa La Br\n8 8 40\ndirect\n0.750000 0.521400 0.105128 Ba\n0.250000 0.810993 0.092845 Ba\n0.750000 0.310993 0.407155 Ba\n0.250000 0.021400 0.394872 Ba\n0.750000 0.978600 0.605128 Ba\n0.250000 0.689007 0.592845 Ba\n0.750000 0.189007 0.907155 Ba\n0.250000 0.478600 0.894872 Ba\n0.250000 0.210504 0.102485 La\n0.750000 0.037148 0.221203 La\n0.250000 0.537148 0.278797 La\n0.750000 0.710504 0.397514 La\n0.250000 0.289496 0.602486 La\n0.750000 0.462852 0.721203 La\n0.250000 0.962852 0.778797 La\n0.750000 0.789496 0.897514 La\n0.990356 0.326407 0.027779 Br\n0.509644 0.326407 0.027779 Br\n0.750000 0.838711 0.075666 Br\n0.979015 0.077976 0.076361 Br\n0.520985 0.077976 0.076361 Br\n0.250000 0.518915 0.093493 Br\n0.987158 0.672699 0.222643 Br\n0.512842 0.672699 0.222643 Br\n0.975893 0.409511 0.248248 Br\n0.524107 0.409511 0.248248 Br\n0.475893 0.909511 0.251752 Br\n0.024107 0.909511 0.251752 Br\n0.487158 0.172699 0.277357 Br\n0.012842 0.172699 0.277357 Br\n0.750000 0.018915 0.406506 Br\n0.479015 0.577976 0.423639 Br\n0.020985 0.577976 0.423639 Br\n0.250000 0.338711 0.424334 Br\n0.490356 0.826407 0.472221 Br\n0.009644 0.826407 0.472221 Br\n0.990356 0.173593 0.527779 Br\n0.509644 0.173593 0.527779 Br\n0.750000 0.661289 0.575666 Br\n0.979015 0.422024 0.576361 Br\n0.520985 0.422024 0.576361 Br\n0.250000 0.981085 0.593494 Br\n0.987158 0.827301 0.722643 Br\n0.512842 0.827301 0.722643 Br\n0.975893 0.090489 0.748248 Br\n0.524107 0.090489 0.748248 Br\n0.475893 0.590489 0.751752 Br\n0.024107 0.590489 0.751752 Br\n0.487158 0.327301 0.777357 Br\n0.012842 0.327301 0.777357 Br\n0.750000 0.481085 0.906506 Br\n0.479015 0.922024 0.923639 Br\n0.020985 0.922024 0.923639 Br\n0.250000 0.161289 0.924334 Br\n0.490356 0.673593 0.972221 Br\n0.009644 0.673593 0.972221 Br\n",
"nsites": 56,
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"elements": [
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"density": 4.574284607013481,
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"volume": 1962.4723377569887,
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"formula_full": "Ba8 La8 Br40",
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"energy": -255.01123786,
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"spacegroup": 62
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{
"id": "mp-1234577",
"created_at": "2022-09-04T14:43:00.008099Z",
"structure_string": "Rb12 Mg1 Cl4 O4\n1.0\n7.567693 0.222223 0.375173\n0.242943 8.079206 0.151936\n0.569988 0.187384 12.078437\nRb Mg Cl O\n12 1 4 4\ndirect\n0.111060 0.448039 0.280332 Rb\n0.173587 0.202919 0.567527 Rb\n0.311778 0.279042 0.955770 Rb\n0.293812 0.729522 0.987490 Rb\n0.251779 0.699163 0.530568 Rb\n0.405178 0.985420 0.288011 Rb\n0.496829 0.961256 0.728692 Rb\n0.800241 0.299226 0.084380 Rb\n0.700353 0.267179 0.473429 Rb\n0.811426 0.776795 0.088442 Rb\n0.758536 0.762788 0.452446 Rb\n0.891292 0.519481 0.732990 Rb\n0.893335 0.046913 0.861214 Mg\n0.969498 0.041245 0.278291 Cl\n0.524171 0.567977 0.268184 Cl\n0.449629 0.540027 0.743957 Cl\n0.914283 0.917785 0.664063 Cl\n0.060807 0.517356 0.061989 O\n0.977120 0.483798 0.508315 O\n0.663054 0.038539 0.938273 O\n0.458899 0.998862 0.493733 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-Rb",
"density": 2.8334091446429412,
"density_atomic": 0.028535391880007234,
"volume": 735.9282146292597,
"volume_molar": 21.104110941680446,
"formula_full": "Rb12 Mg1 Cl4 O4",
"formula_reduced": "Rb12Mg(ClO)4",
"formula_anonymous": "AB4C4D12",
"energy": -69.05772304,
"energy_per_atom": -3.288463001904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.30972304,
"band_gap": 0.7497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.045000Z",
"spacegroup": 1
},
{
"id": "mp-1029075",
"created_at": "2022-09-04T14:42:07.360591Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.750224 -3.031476 0.000000\n1.750224 3.031476 0.000000\n0.000000 0.000000 39.630053\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328265 Te\n0.000000 0.000000 0.703733 Te\n0.333333 0.666667 0.423190 Te\n0.333333 0.666667 0.516152 Te\n0.000000 0.000000 0.235297 Te\n0.000000 0.000000 0.611334 Te\n0.000000 0.000000 0.093912 Mo\n0.333333 0.666667 0.657549 Mo\n0.000000 0.000000 0.469661 W\n0.333333 0.666667 0.281770 W\n0.333333 0.666667 0.053112 Se\n0.333333 0.666667 0.134771 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.8561373997500015,
"density_atomic": 0.02853506249970244,
"volume": 420.53526254323555,
"volume_molar": 21.104354546491,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
"energy": -80.00390349999999,
"energy_per_atom": -6.666991958333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.5279035,
"band_gap": 0.1088,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.186000Z",
"spacegroup": 156
}
]
}