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{
"id": "jvasp-112736",
"created_at": "2022-09-04T14:38:42.035505Z",
"updated_at": "2022-09-04T14:38:42.035534Z",
"structure_string": "La3 Mg2 Ti1 S8\n1.0\n6.982096 -0.000120 4.031591\n2.327863 6.425085 4.030823\n-0.000461 0.000202 8.061957\nLa Mg Ti S\n3 2 1 8\ndirect\n0.499999 0.500010 0.499992 La\n0.500002 0.499992 -0.000001 La\n0.999997 0.499998 0.500004 La\n0.874876 0.875436 0.874849 Mg\n0.125129 0.124564 0.125150 Mg\n0.500004 -0.000001 0.500005 Ti\n0.729569 0.778549 0.729606 S\n0.270422 0.221459 0.737721 S\n0.250632 0.748045 0.250662 S\n0.737705 0.221412 0.270436 S\n0.749361 0.251956 0.749325 S\n0.262298 0.778588 0.729565 S\n0.270428 0.221443 0.270405 S\n0.729583 0.778547 0.262278 S\n",
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{
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"updated_at": "2022-09-04T14:36:48.479155Z",
"structure_string": "La2 Mg1 Zr1 O6\n1.0\n4.939107 -0.000000 2.851595\n1.646369 4.656635 2.851595\n0.000000 0.000000 5.703189\nLa Mg Zr O\n2 1 1 6\ndirect\n0.750001 0.749999 0.749999 La\n0.250000 0.250000 0.250000 La\n0.500001 0.499999 0.499999 Mg\n0.000000 0.000000 0.000000 Zr\n0.253834 0.746165 0.746166 O\n0.746167 0.253834 0.253833 O\n0.746167 0.746165 0.253833 O\n0.253834 0.253834 0.746166 O\n0.746167 0.253834 0.746165 O\n0.253834 0.746165 0.253833 O\n",
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"formula_full": "La2 Mg1 Zr1 O6",
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"spacegroup": 225
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{
"id": "jvasp-99971",
"created_at": "2022-09-04T14:36:35.725268Z",
"updated_at": "2022-09-04T14:36:35.725283Z",
"structure_string": "La1 Mn1 Al1 Ni3\n1.0\n5.293505 -0.000000 -0.000000\n-2.646753 4.584309 0.000000\n0.000000 -0.000000 3.880507\nLa Mn Al Ni\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Al\n0.501202 0.002405 0.500000 Ni\n0.997595 0.498798 0.500000 Ni\n0.501202 0.498798 0.500000 Ni\n",
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"formula_full": "La1 Mn1 Al1 Ni3",
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"formula_anonymous": "ABCD3",
"energy_above_hull": 1.9583803735632184,
"spacegroup": 187
},
{
"id": "jvasp-112670",
"created_at": "2022-09-04T14:38:43.230656Z",
"updated_at": "2022-09-04T14:38:43.230686Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n5.508252 0.000041 -0.000080\n0.000103 5.609227 0.000004\n0.000120 0.000004 7.815631\nLa Mn Bi O\n2 4 2 12\ndirect\n0.492629 0.459394 0.749999 La\n0.007449 0.959560 0.749999 La\n0.002402 0.499631 0.001264 Mn\n0.497592 -0.000411 0.498730 Mn\n0.002401 0.499631 0.498736 Mn\n0.497592 -0.000411 0.001269 Mn\n0.509205 0.550486 0.250000 Bi\n0.990723 0.050497 0.250000 Bi\n0.085417 0.475426 0.250001 O\n0.414551 0.975391 0.249999 O\n0.211331 0.210047 0.540086 O\n0.288686 0.710030 0.959899 O\n0.790726 0.791114 0.041238 O\n0.211332 0.210044 0.959914 O\n0.790727 0.791112 0.458761 O\n0.709270 0.291095 0.041226 O\n0.571033 0.013113 0.750001 O\n0.288683 0.710029 0.540100 O\n0.709273 0.291097 0.458773 O\n0.928971 0.513126 0.749998 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Bi-La-Mn-O",
"density": 7.615852519521754,
"density_atomic": 0.082822651915919,
"volume": 241.47983114938006,
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"formula_full": "La2 Mn4 Bi2 O12",
"formula_reduced": "LaMn2BiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 26
},
{
"id": "jvasp-99405",
"created_at": "2022-09-04T14:36:44.732306Z",
"updated_at": "2022-09-04T14:36:44.732325Z",
"structure_string": "La1 Mn2 Cd1 O6\n1.0\n4.699746 0.000335 2.681263\n1.557393 4.434202 2.681263\n0.000473 0.000335 5.410803\nLa Mn Cd O\n1 2 1 6\ndirect\n0.499999 0.500001 0.499999 La\n0.249515 0.249516 0.249515 Mn\n0.750484 0.750486 0.750483 Mn\n0.000000 0.000000 0.000000 Cd\n0.579083 0.420917 -0.000001 O\n-0.000001 0.579083 0.420917 O\n0.420916 0.000001 0.579082 O\n0.500000 0.942038 0.057961 O\n0.057961 0.500001 0.942037 O\n0.942038 0.057964 0.499999 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.733434710141175,
"density_atomic": 0.08869350571534594,
"volume": 112.7478265668529,
"volume_molar": 6.7898328196965565,
"formula_full": "La1 Mn2 Cd1 O6",
"formula_reduced": "LaMn2CdO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 155
},
{
"id": "jvasp-97789",
"created_at": "2022-09-04T14:36:04.460447Z",
"updated_at": "2022-09-04T14:36:04.460476Z",
"structure_string": "La4 Mn2 Co2 O12\n1.0\n5.481237 0.000000 0.000000\n0.000000 5.513091 0.002616\n0.000000 0.007247 7.759563\nLa Mn Co O\n4 2 2 12\ndirect\n0.973919 0.004634 0.749810 La\n0.026082 0.995367 0.250190 La\n0.526083 0.504634 0.249811 La\n0.473918 0.495366 0.750189 La\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500001 0.500000 Mn\n0.000000 0.499999 0.000000 Co\n0.500000 0.999999 0.500000 Co\n0.493096 0.064413 0.244107 O\n0.993097 0.435587 0.255893 O\n0.772868 0.783963 0.034213 O\n0.717084 0.271348 0.965722 O\n0.217084 0.228652 0.534278 O\n0.282917 0.728651 0.034278 O\n0.782917 0.771349 0.465723 O\n0.727134 0.283962 0.534212 O\n0.227133 0.216038 0.965787 O\n0.272867 0.716038 0.465788 O\n0.506903 0.935586 0.755893 O\n0.006902 0.564414 0.744107 O\n",
"nsites": 20,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-La-Mn-O",
"density": 6.907198882965291,
"density_atomic": 0.08529413767753852,
"volume": 234.4827035547465,
"volume_molar": 7.060439232960179,
"formula_full": "La4 Mn2 Co2 O12",
"formula_reduced": "La2MnCoO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-108765",
"created_at": "2022-09-04T14:38:20.708347Z",
"updated_at": "2022-09-04T14:38:20.708367Z",
"structure_string": "La1 Mn1 Cu1 Ge2\n1.0\n3.944465 -0.019823 -4.587813\n-0.557188 3.904964 -4.587813\n0.017283 0.019823 6.050334\nLa Mn Cu Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.249999 0.749999 0.499999 Mn\n0.750000 0.250000 0.500000 Cu\n0.625188 0.625188 0.000001 Ge\n0.374812 0.374812 0.000001 Ge\n",
"nsites": 5,
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],
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"density": 7.124876038805469,
"density_atomic": 0.05327819069946913,
"volume": 93.8470307335309,
"volume_molar": 11.303200579707385,
"formula_full": "La1 Mn1 Cu1 Ge2",
"formula_reduced": "LaMnCuGe2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-116547",
"created_at": "2022-09-04T14:38:43.860222Z",
"updated_at": "2022-09-04T14:38:43.860253Z",
"structure_string": "La2 Mn3 Cu9 P7\n1.0\n9.569359 0.000000 0.000000\n-4.784679 8.287308 0.000000\n0.000000 -0.000000 3.900800\nLa Mn Cu P\n2 3 9 7\ndirect\n0.666667 0.333333 -0.000000 La\n0.333333 0.666667 0.500000 La\n0.084055 0.876378 0.500000 Mn\n0.792322 0.915945 0.500000 Mn\n0.123623 0.207678 0.500000 Mn\n0.956291 0.376383 0.500000 Cu\n0.623617 0.579908 0.500000 Cu\n0.420092 0.043709 0.500000 Cu\n0.841358 0.723788 -0.000000 Cu\n0.882430 0.158642 -0.000000 Cu\n0.370266 0.421713 -0.000000 Cu\n0.578287 0.948553 -0.000000 Cu\n0.051447 0.629734 -0.000000 Cu\n0.276212 0.117570 -0.000000 Cu\n0.702972 0.111290 0.500000 P\n0.294034 0.883241 -0.000000 P\n0.589207 0.705966 -0.000000 P\n0.116759 0.410794 -0.000000 P\n0.408318 0.297028 0.500000 P\n0.888710 0.591682 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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],
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"density_atomic": 0.06788429050026312,
"volume": 309.34992242304725,
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"formula_full": "La2 Mn3 Cu9 P7",
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"formula_anonymous": "A2B3C7D9",
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{
"id": "jvasp-100556",
"created_at": "2022-09-04T14:36:53.584879Z",
"updated_at": "2022-09-04T14:36:53.584907Z",
"structure_string": "La1 Mn1 Fe1 Ge2\n1.0\n3.863569 0.007034 -4.704889\n-0.489711 3.832414 -4.704889\n-0.006181 -0.007034 6.087948\nLa Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Fe\n0.630961 0.630959 -0.000001 Ge\n0.369040 0.369039 -0.000001 Ge\n",
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"volume": 89.90866051492252,
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"formula_full": "La1 Mn1 Fe1 Ge2",
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"spacegroup": 119
},
{
"id": "jvasp-109168",
"created_at": "2022-09-04T14:38:08.956878Z",
"updated_at": "2022-09-04T14:38:08.956908Z",
"structure_string": "La1 Mn1 Fe1 Si2\n1.0\n3.776199 -0.026825 -4.503857\n-0.520038 3.740315 -4.503857\n0.023521 0.026825 5.877402\nLa Mn Fe Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750001 0.499999 Mn\n0.750000 0.250001 0.500000 Fe\n0.636054 0.636056 0.000001 Si\n0.363946 0.363947 0.000000 Si\n",
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],
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},
{
"id": "jvasp-102204",
"created_at": "2022-09-04T14:36:33.479092Z",
"updated_at": "2022-09-04T14:36:33.479112Z",
"structure_string": "La2 Mn3 Fe1 Si4\n1.0\n4.023278 0.000000 -0.000000\n0.000000 4.023278 0.000000\n0.000000 0.000000 10.553928\nLa Mn Fe Si\n2 3 1 4\ndirect\n0.500000 0.000000 0.752789 La\n0.000000 0.500000 0.247211 La\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.885145 Si\n0.500000 0.000000 0.379053 Si\n0.500000 0.000000 0.114855 Si\n0.000000 0.500000 0.620947 Si\n",
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"formula_full": "La2 Mn3 Fe1 Si4",
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},
{
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"created_at": "2022-09-04T14:38:13.035322Z",
"updated_at": "2022-09-04T14:38:13.035342Z",
"structure_string": "La6 Mn2 Ga2 S14\n1.0\n10.038149 -0.000000 -0.000000\n-5.019074 8.693291 0.000000\n-0.000000 0.000000 6.123702\nLa Mn Ga S\n6 2 2 14\ndirect\n0.154012 0.373128 0.019041 La\n0.780884 0.154012 0.519040 La\n0.373128 0.219116 0.519040 La\n0.626872 0.780884 0.019041 La\n0.219116 0.845988 0.019041 La\n0.845988 0.626872 0.519040 La\n0.000000 0.000000 0.192959 Mn\n0.000000 0.000000 0.692959 Mn\n0.666667 0.333333 0.096516 Ga\n0.333333 0.666667 0.596515 Ga\n0.477649 0.909962 0.737164 S\n0.567687 0.477648 0.237164 S\n0.909962 0.432313 0.237164 S\n0.090038 0.567686 0.737164 S\n0.432314 0.522352 0.737164 S\n0.522352 0.090038 0.237164 S\n0.089782 0.214243 0.441105 S\n0.910219 0.785756 0.941105 S\n0.875538 0.089782 0.941105 S\n0.124462 0.910218 0.441105 S\n0.333333 0.666667 0.229296 S\n0.214244 0.124462 0.941105 S\n0.785757 0.875538 0.441105 S\n0.666667 0.333333 0.729296 S\n",
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"elements": [
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],
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"volume": 534.3821015585837,
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"formula_full": "La6 Mn2 Ga2 S14",
"formula_reduced": "La3MnGaS7",
"formula_anonymous": "ABC3D7",
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}
]
}