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{
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"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.927633 -0.000000 0.000000\n-0.000000 5.927633 -0.000000\n-0.000000 0.000000 8.297680\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.228198 0.000000 Li\n0.000000 0.771802 0.500000 Li\n0.228198 0.000000 0.250000 Li\n0.771802 0.000000 0.750000 Li\n0.222748 0.500000 0.250000 Ti\n0.500000 0.222748 0.000000 Ti\n0.500000 0.777251 0.500000 Ti\n0.777251 0.500000 0.750000 Ti\n0.743732 0.743732 0.125000 Fe\n0.743732 0.256267 0.375000 Fe\n0.256267 0.743732 0.875000 Fe\n0.256267 0.256267 0.625000 Fe\n0.736604 0.987610 0.495050 O\n0.736604 0.012390 0.004950 O\n0.736510 0.487233 0.986254 O\n0.736510 0.512766 0.513746 O\n0.512766 0.736510 0.736254 O\n0.512766 0.263489 0.763745 O\n0.487233 0.736510 0.263746 O\n0.012390 0.736604 0.245050 O\n0.263489 0.512766 0.486254 O\n0.263489 0.487233 0.013746 O\n0.263395 0.987610 0.504950 O\n0.263395 0.012390 0.995050 O\n0.987610 0.263395 0.745050 O\n0.012390 0.263395 0.254950 O\n0.487233 0.263489 0.236254 O\n0.987610 0.736604 0.754950 O\n",
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{
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"structure_string": "K2 Y1 In1 F6\n1.0\n5.767347 -0.000000 3.329780\n1.922449 5.437507 3.329780\n-0.000000 -0.000000 6.659559\nK Y In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.770377 0.229624 0.229624 F\n0.229624 0.229624 0.770376 F\n0.229624 0.770377 0.770376 F\n0.229624 0.770377 0.229624 F\n0.770377 0.229624 0.770376 F\n0.770377 0.770377 0.229623 F\n",
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{
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"structure_string": "B4 H16 O8 F12\n1.0\n5.450083 0.000000 0.046970\n0.000000 7.260109 0.000000\n0.116340 0.000000 8.595550\nB H O F\n4 16 8 12\ndirect\n0.263625 0.305807 0.918625 B\n0.736375 0.805807 0.581375 B\n0.736375 0.694193 0.081375 B\n0.263625 0.194193 0.418625 B\n0.168277 0.936673 0.840873 H\n0.168277 0.563327 0.340873 H\n0.831722 0.063327 0.159127 H\n0.910783 0.225683 0.657817 H\n0.089217 0.725683 0.842183 H\n0.089217 0.774318 0.342183 H\n0.910783 0.274317 0.157817 H\n0.831722 0.436673 0.659127 H\n0.374845 0.739290 0.181773 H\n0.374845 0.760710 0.681773 H\n0.625154 0.260710 0.818227 H\n0.615562 0.282483 0.515193 H\n0.384437 0.782483 0.984807 H\n0.384437 0.717517 0.484807 H\n0.615562 0.217517 0.015193 H\n0.625154 0.239290 0.318228 H\n0.767502 0.308721 0.664468 O\n0.232498 0.808721 0.835532 O\n0.767502 0.191279 0.164468 O\n0.232498 0.691280 0.335532 O\n0.481991 0.772505 0.085691 O\n0.481991 0.727495 0.585691 O\n0.518008 0.227495 0.914309 O\n0.518008 0.272505 0.414309 O\n0.906348 0.841186 0.102809 F\n0.244663 0.431831 0.797070 F\n0.755337 0.931831 0.702930 F\n0.755337 0.568169 0.202930 F\n0.244663 0.068169 0.297070 F\n0.216433 0.385997 0.065163 F\n0.783567 0.885997 0.434837 F\n0.783567 0.614003 0.934837 F\n0.216433 0.114003 0.565163 F\n0.093651 0.158814 0.897191 F\n0.906348 0.658815 0.602809 F\n0.093651 0.341186 0.397191 F\n",
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{
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"structure_string": "Li2 Fe3 W1 O8\n1.0\n5.672472 -0.094554 -0.066859\n2.754350 4.959781 -0.066859\n2.754350 1.590225 4.698413\nLi Fe W O\n2 3 1 8\ndirect\n0.124477 0.124477 0.124477 Li\n0.875523 0.875525 0.875522 Li\n0.000000 0.500001 0.500000 Fe\n0.500000 0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.500001 0.499999 W\n0.264909 0.264910 0.264909 O\n0.256637 0.256638 0.726876 O\n0.256637 0.726877 0.256637 O\n0.726876 0.256638 0.256637 O\n0.273123 0.743364 0.743362 O\n0.743363 0.273125 0.743362 O\n0.743363 0.743364 0.273123 O\n0.735090 0.735092 0.735090 O\n",
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{
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"created_at": "2022-09-04T14:37:03.723803Z",
"updated_at": "2022-09-04T14:37:03.723827Z",
"structure_string": "K2 Os1 Cl4 O2\n1.0\n5.863889 0.107106 -2.788500\n-3.551876 5.358915 -0.915758\n0.070990 -0.107106 6.492757\nK Os Cl O\n2 1 4 2\ndirect\n0.499999 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.510390 0.755195 0.755196 Cl\n0.489609 0.244804 0.244804 Cl\n-0.000001 0.244803 0.755196 Cl\n-0.000001 0.755195 0.244803 Cl\n-0.000001 0.790654 0.790655 O\n-0.000000 0.209344 0.209344 O\n",
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{
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"created_at": "2022-09-04T14:36:48.127595Z",
"updated_at": "2022-09-04T14:36:48.127619Z",
"structure_string": "Sn1 H18 C10 O4\n1.0\n5.153430 -0.027427 -0.137901\n-0.065008 6.363885 -1.189401\n-0.155731 0.197830 9.384912\nSn H C O\n1 18 10 4\ndirect\n0.723986 0.328315 0.679467 Sn\n0.144310 0.934302 0.251713 H\n0.032457 0.204392 0.463505 H\n0.804870 0.483338 0.959771 H\n0.923850 0.671707 0.853646 H\n0.108033 0.440079 0.873117 H\n0.099340 0.709010 0.118647 H\n0.816430 0.989632 0.481197 H\n0.274178 0.491784 0.306424 H\n0.702933 0.202380 0.392563 H\n0.113229 0.792659 0.557142 H\n0.376771 0.903021 0.476976 H\n0.453525 0.741473 0.887973 H\n0.227958 0.943908 0.934503 H\n0.513086 0.107074 0.140866 H\n0.779303 0.956230 0.075286 H\n0.622895 0.819420 0.281474 H\n0.560154 0.630340 0.126604 H\n0.968129 0.603177 0.340926 H\n0.502450 0.786588 0.180590 C\n0.568202 0.950249 0.086386 C\n0.435232 0.908097 0.933977 C\n0.276292 0.756355 0.486881 C\n0.174545 0.642137 0.335044 C\n0.565883 0.034806 0.835215 C\n0.461619 0.622464 0.556794 C\n0.831950 0.157052 0.477646 C\n0.914644 0.506892 0.866230 C\n0.216328 0.774917 0.216441 C\n0.364954 0.476717 0.620996 O\n0.423709 0.161469 0.771376 O\n0.806398 0.026712 0.816463 O\n0.704869 0.639801 0.551414 O\n",
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"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.938260 -0.007685 0.001638\n-2.462153 4.899450 -0.024315\n-0.004103 -1.684531 6.371581\nLi Mn P O\n2 2 2 8\ndirect\n0.062594 0.001213 0.498648 Li\n0.031627 0.001347 -0.001438 Li\n0.355588 0.710903 0.273477 Mn\n0.646082 0.291888 0.723436 Mn\n0.316984 0.650596 0.769878 P\n0.667697 0.352154 0.227031 P\n0.748688 0.668983 0.327089 O\n0.305344 0.835275 0.623329 O\n0.211494 0.732745 0.983474 O\n0.647053 0.690539 0.792443 O\n0.957834 0.312253 0.204434 O\n0.480061 0.270024 0.013444 O\n0.471361 0.167471 0.373593 O\n0.081104 0.333769 0.669817 O\n",
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{
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"structure_string": "Ca2 Co2 Si4 O12\n1.0\n5.138196 -0.010877 1.019452\n1.183939 6.527025 0.658797\n-0.021606 0.056749 6.665890\nCa Co Si O\n2 2 4 12\ndirect\n0.250001 0.699754 0.300246 Ca\n0.750000 0.300245 0.699754 Ca\n0.750000 0.914404 0.085594 Co\n0.249999 0.085595 0.914406 Co\n0.727343 0.807147 0.616576 Si\n0.772658 0.383425 0.192852 Si\n0.227343 0.616574 0.807148 Si\n0.272657 0.192852 0.383424 Si\n0.145376 0.790087 0.972485 O\n0.354624 0.027516 0.209912 O\n0.514050 0.329216 0.374260 O\n0.674653 0.615205 0.109731 O\n0.825349 0.890268 0.384795 O\n0.325348 0.384794 0.890269 O\n0.174652 0.109731 0.615205 O\n0.014050 0.374260 0.329216 O\n0.485950 0.670782 0.625740 O\n0.985950 0.625739 0.670783 O\n0.854625 0.209912 0.027515 O\n0.645377 0.972483 0.790087 O\n",
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{
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"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n6.856208 -0.003463 -0.196881\n-0.202516 6.853218 -0.196881\n-0.003364 -0.003463 6.859034\nSr Sm Rh O\n6 2 2 12\ndirect\n0.750000 0.380067 0.119933 Sr\n0.119933 0.750000 0.380067 Sr\n0.380067 0.119933 0.750000 Sr\n0.880067 0.250001 0.619933 Sr\n0.250000 0.619934 0.880067 Sr\n0.619933 0.880068 0.250000 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.500000 Rh\n0.085570 0.291690 0.951015 O\n0.791690 0.585570 0.451015 O\n0.548985 0.208310 0.414430 O\n0.414430 0.548985 0.208310 O\n0.208310 0.414431 0.548985 O\n0.708311 0.048986 0.914430 O\n0.914430 0.708311 0.048985 O\n0.048985 0.914431 0.708310 O\n0.451015 0.791691 0.585570 O\n0.585570 0.451016 0.791690 O\n0.951015 0.085570 0.291690 O\n0.291690 0.951015 0.085570 O\n",
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{
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"structure_string": "Mn4 H4 S2 O12\n1.0\n5.735393 0.010132 2.175567\n1.556721 6.035322 2.633641\n-0.000306 0.027817 6.766371\nMn H S O\n4 4 2 12\ndirect\n0.820661 0.344666 0.150589 Mn\n0.179338 0.655334 0.849412 Mn\n0.320661 0.150589 0.344666 Mn\n0.679338 0.849411 0.655334 Mn\n0.189490 0.052149 0.769662 H\n0.310508 0.230339 0.947851 H\n0.810508 0.947850 0.230339 H\n0.689490 0.769661 0.052150 H\n0.749999 0.315547 0.684453 S\n0.250000 0.684453 0.315547 S\n0.414785 0.459124 0.321310 O\n0.914785 0.321309 0.459124 O\n0.585213 0.540876 0.678691 O\n0.395164 0.844874 0.250370 O\n0.104835 0.749630 0.155126 O\n0.604835 0.155126 0.749631 O\n0.295595 0.950954 0.682021 O\n0.204404 0.317980 0.049046 O\n0.704404 0.049045 0.317980 O\n0.795594 0.682020 0.950955 O\n0.085214 0.678691 0.540876 O\n0.895163 0.250370 0.844875 O\n",
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"created_at": "2022-09-04T14:37:09.946127Z",
"updated_at": "2022-09-04T14:37:09.946149Z",
"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.239972 0.149838 1.241348\n1.512562 6.649679 0.467137\n0.200862 -0.191731 6.829875\nMn Zn Si O\n2 2 4 12\ndirect\n0.250000 0.106587 0.893408 Mn\n0.749999 0.893410 0.106586 Mn\n0.749995 0.235550 0.764449 Zn\n0.249996 0.764449 0.235551 Zn\n0.223683 0.221428 0.387519 Si\n0.276317 0.612481 0.778575 Si\n0.723683 0.387519 0.221428 Si\n0.776318 0.778575 0.612481 Si\n0.657360 0.959895 0.787653 O\n0.842639 0.212350 0.040102 O\n0.618750 0.617215 0.146303 O\n0.881242 0.853706 0.382788 O\n0.381242 0.382787 0.853704 O\n0.033403 0.617588 0.670567 O\n0.966602 0.382418 0.329428 O\n0.533404 0.670567 0.617589 O\n0.342638 0.040102 0.212350 O\n0.466603 0.329428 0.382417 O\n0.118751 0.146302 0.617214 O\n0.157361 0.787654 0.959894 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.8529057362335024,
"density_atomic": 0.08514315887595594,
"volume": 234.89849641517017,
"volume_molar": 7.072959048622551,
"formula_full": "Mn2 Zn2 Si4 O12",
"formula_reduced": "MnZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.5664365841379317,
"spacegroup": 15
}
]
}