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{
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"results": [
{
"id": "mp-758631",
"created_at": "2022-09-04T14:48:11.756096Z",
"structure_string": "Li4 Fe4 Si4 O14\n1.0\n2.513704 -4.788429 0.000000\n2.513704 4.788429 0.000000\n0.000000 0.000000 13.332323\nLi Fe Si O\n4 4 4 14\ndirect\n0.014745 0.014745 0.500000 Li\n0.014745 0.014745 0.000000 Li\n0.977944 0.001401 0.250000 Li\n0.001401 0.977944 0.750000 Li\n0.772899 0.344229 0.913838 Fe\n0.772899 0.344229 0.586162 Fe\n0.344229 0.772899 0.086162 Fe\n0.344229 0.772899 0.413838 Fe\n0.663137 0.435013 0.139454 Si\n0.663137 0.435013 0.360546 Si\n0.435013 0.663137 0.860546 Si\n0.435013 0.663137 0.639454 Si\n0.314169 0.129321 0.378751 O\n0.314169 0.129321 0.121250 O\n0.795724 0.428439 0.250000 O\n0.747489 0.670808 0.633230 O\n0.747489 0.670808 0.866770 O\n0.900075 0.447079 0.441450 O\n0.900075 0.447079 0.058550 O\n0.129321 0.314169 0.621250 O\n0.129321 0.314169 0.878750 O\n0.428439 0.795724 0.750000 O\n0.670808 0.747489 0.366770 O\n0.670808 0.747489 0.133230 O\n0.447079 0.900075 0.941450 O\n0.447079 0.900075 0.558550 O\n",
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"formula_full": "Li4 Fe4 Si4 O14",
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{
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"structure_string": "Zr2 Se6\n1.0\n3.788102 0.000000 0.000000\n0.000000 5.484967 0.000000\n0.000000 1.290980 10.073742\nZr Se\n2 6\ndirect\n0.750000 0.715044 0.647974 Zr\n0.250000 0.284956 0.352026 Zr\n0.250000 0.892906 0.810951 Se\n0.750000 0.107094 0.189049 Se\n0.250000 0.459492 0.810335 Se\n0.750000 0.540508 0.189665 Se\n0.250000 0.762188 0.448839 Se\n0.750000 0.237812 0.551161 Se\n",
"nsites": 8,
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"volume": 209.30832747204352,
"volume_molar": 15.756052628460262,
"formula_full": "Zr2 Se6",
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"updated_at": "2021-11-28T01:38:32.827000Z",
"spacegroup": 11
},
{
"id": "mp-13067",
"created_at": "2022-09-04T14:48:11.820748Z",
"structure_string": "Tm2 O3\n1.0\n1.804399 -3.125311 0.000000\n1.804399 3.125311 0.000000\n0.000000 0.000000 5.802695\nTm O\n2 3\ndirect\n0.666667 0.333333 0.749769 Tm\n0.333333 0.666667 0.250231 Tm\n0.666667 0.333333 0.354219 O\n0.333333 0.666667 0.645781 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
"Tm",
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],
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"density": 9.79040709410051,
"density_atomic": 0.0763984322338518,
"volume": 65.44636917018465,
"volume_molar": 7.882544947475527,
"formula_full": "Tm2 O3",
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"formula_anonymous": "A2B3",
"energy": -43.85777172,
"energy_per_atom": -8.771554344,
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"updated_at": "2021-11-28T01:38:29.205000Z",
"spacegroup": 164
},
{
"id": "mp-817649",
"created_at": "2022-09-04T14:48:12.060601Z",
"structure_string": "Ba16 Co14 O38\n1.0\n10.677467 0.000000 0.000000\n-4.525034 9.694429 0.000000\n-2.994198 -4.891209 10.197768\nBa Co O\n16 14 38\ndirect\n0.001447 0.004287 0.331275 Ba\n0.356643 0.596729 0.677506 Ba\n0.885602 0.099616 0.162543 Ba\n0.857555 0.136580 0.662568 Ba\n0.747602 0.257182 0.831059 Ba\n0.465486 0.459501 0.359616 Ba\n0.535773 0.541065 0.818019 Ba\n0.757989 0.260899 0.316671 Ba\n0.355195 0.611555 0.175660 Ba\n0.166607 0.878322 0.660709 Ba\n0.626885 0.407389 0.161693 Ba\n0.213443 0.707776 0.858697 Ba\n0.019598 0.004264 0.813751 Ba\n0.306370 0.790333 0.313423 Ba\n0.122841 0.861968 0.176117 Ba\n0.613588 0.370957 0.674866 Ba\n0.175119 0.872244 0.995540 Co\n0.838552 0.145805 0.998491 Co\n0.415031 0.547593 0.006099 Co\n0.297290 0.664896 0.506999 Co\n0.714067 0.300645 0.002391 Co\n0.271196 0.686690 0.006584 Co\n0.566773 0.434268 0.006003 Co\n0.044965 0.959895 0.506304 Co\n0.438836 0.525899 0.505935 Co\n0.186905 0.818806 0.505442 Co\n0.616618 0.425969 0.494660 Co\n0.738503 0.254159 0.510588 Co\n0.889514 0.085836 0.497327 Co\n0.956474 0.978512 0.011178 Co\n0.234011 0.766595 0.073523 O\n0.465879 0.963393 0.357564 O\n0.343611 0.111888 0.416199 O\n0.989837 0.468525 0.845070 O\n0.135168 0.409241 0.144382 O\n0.606380 0.940358 0.636547 O\n0.860915 0.592969 0.918326 O\n0.903642 0.740235 0.132824 O\n0.909831 0.684307 0.644357 O\n0.549357 0.018866 0.068684 O\n0.990200 0.575303 0.070275 O\n0.517747 0.500368 0.573194 O\n0.792425 0.219874 0.072918 O\n0.398508 0.629871 0.421421 O\n0.429763 0.157752 0.144953 O\n0.743772 0.720168 0.347592 O\n0.308315 0.236048 0.574649 O\n0.194704 0.229543 0.357420 O\n0.285723 0.258553 0.071478 O\n0.449746 0.984110 0.856970 O\n0.713424 0.713651 0.857412 O\n0.905328 0.600101 0.420771 O\n0.106389 0.958527 0.922268 O\n0.276697 0.750645 0.571342 O\n0.389848 0.161417 0.913121 O\n0.154871 0.383899 0.646546 O\n0.962478 0.046420 0.571566 O\n0.500200 0.527240 0.071698 O\n0.763096 0.796418 0.573779 O\n0.124989 0.279000 0.929598 O\n0.022551 0.374148 0.425994 O\n0.690779 0.334473 0.425575 O\n0.462923 0.119821 0.652145 O\n0.885607 0.073821 0.927409 O\n0.384722 0.653621 0.918547 O\n0.006552 0.535433 0.572460 O\n0.847798 0.122184 0.415008 O\n0.667285 0.825776 0.158572 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.710746663099767,
"density_atomic": 0.06441890124254307,
"volume": 1055.590807796826,
"volume_molar": 9.348406513992048,
"formula_full": "Ba16 Co14 O38",
"formula_reduced": "Ba8Co7O19",
"formula_anonymous": "A7B8C19",
"energy": -192.00430016,
"energy_per_atom": -2.823592649411765,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:40.203000Z",
"spacegroup": 1
},
{
"id": "mp-1183948",
"created_at": "2022-09-04T14:48:12.075617Z",
"structure_string": "Cs1 Ba3\n1.0\n0.000000 5.221284 5.221284\n5.221284 0.000000 5.221284\n5.221284 5.221284 0.000000\nCs Ba\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n",
"nsites": 4,
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"elements": [
"Cs",
"Ba"
],
"chemical_system": "Ba-Cs",
"density": 3.1782873732697547,
"density_atomic": 0.014050702767473623,
"volume": 284.68326931373963,
"volume_molar": 42.86006799560822,
"formula_full": "Cs1 Ba3",
"formula_reduced": "CsBa3",
"formula_anonymous": "AB3",
"energy": -6.00099648,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:47.685000Z",
"spacegroup": 225
},
{
"id": "mp-10474",
"created_at": "2022-09-04T14:48:12.131018Z",
"structure_string": "Na1 P1 F6\n1.0\n0.000000 3.948667 3.948667\n3.948667 0.000000 3.948667\n3.948667 3.948667 0.000000\nNa P F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 P\n0.792890 0.792890 0.207110 F\n0.792890 0.207110 0.792890 F\n0.207110 0.207110 0.792890 F\n0.207110 0.792890 0.792890 F\n0.792890 0.207110 0.207110 F\n0.207110 0.792890 0.207110 F\n",
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"elements": [
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"P",
"F"
],
"chemical_system": "F-Na-P",
"density": 2.2649456991037193,
"density_atomic": 0.06496934084368354,
"volume": 123.1350033125321,
"volume_molar": 9.269204030389185,
"formula_full": "Na1 P1 F6",
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"formula_anonymous": "ABC6",
"energy": -42.56120174,
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"updated_at": "2021-11-28T01:38:32.121000Z",
"spacegroup": 225
},
{
"id": "mp-1176200",
"created_at": "2022-09-04T14:48:12.134165Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.986922 0.000000 0.000000\n1.182153 7.715810 0.000000\n0.027841 0.110428 12.529569\nLi Mn Co O\n9 2 5 16\ndirect\n0.195727 0.622871 0.055552 Li\n0.943170 0.125481 0.313224 Li\n0.682518 0.624814 0.564111 Li\n0.794329 0.380976 0.932062 Li\n0.553161 0.876388 0.189602 Li\n0.318115 0.375568 0.439851 Li\n0.449583 0.111980 0.811182 Li\n0.064953 0.871126 0.695632 Li\n0.606495 0.759426 0.869526 Li\n0.011160 0.992765 0.996196 Mn\n0.744129 0.499635 0.248565 Mn\n0.498626 0.001661 0.502180 Co\n0.242194 0.509511 0.754251 Co\n0.394545 0.246511 0.124962 Co\n0.112256 0.752368 0.376910 Co\n0.878507 0.251050 0.627653 Co\n0.574553 0.835594 0.027045 O\n0.380164 0.314858 0.271973 O\n0.078322 0.818518 0.523865 O\n0.223393 0.549053 0.891432 O\n0.009009 0.073319 0.147800 O\n0.699325 0.568895 0.398914 O\n0.881001 0.319824 0.772749 O\n0.470675 0.065832 0.649764 O\n0.757523 0.429093 0.096929 O\n0.528241 0.935388 0.352676 O\n0.291344 0.432775 0.607289 O\n0.439654 0.165343 0.979394 O\n0.106583 0.687219 0.225548 O\n0.918630 0.186495 0.478437 O\n0.023166 0.945652 0.853950 O\n0.628949 0.670012 0.720776 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-1244956",
"created_at": "2022-09-04T14:48:12.135693Z",
"structure_string": "Ti75 O25\n1.0\n11.438022 0.084314 -0.013692\n0.080183 11.722271 0.137427\n-0.003974 0.102836 10.854710\nTi O\n75 25\ndirect\n0.583733 0.965262 0.632973 Ti\n0.391411 0.126047 0.458271 Ti\n0.925628 0.316748 0.728503 Ti\n0.721541 0.799617 0.018346 Ti\n0.493057 0.521152 0.874455 Ti\n0.056931 0.517130 0.179534 Ti\n0.267794 0.704299 0.516080 Ti\n0.804430 0.201827 0.002304 Ti\n0.027156 0.856013 0.563394 Ti\n0.396448 0.944164 0.805191 Ti\n0.101552 0.676845 0.717503 Ti\n0.766551 0.787852 0.608185 Ti\n0.585414 0.123402 0.323907 Ti\n0.082351 0.634008 0.405315 Ti\n0.942291 0.366118 0.983100 Ti\n0.974893 0.312057 0.249939 Ti\n0.685718 0.608685 0.456941 Ti\n0.245020 0.099982 0.962674 Ti\n0.745674 0.379674 0.171311 Ti\n0.197740 0.262577 0.307776 Ti\n0.288555 0.482758 0.702018 Ti\n0.824387 0.586142 0.019542 Ti\n0.657893 0.621486 0.191653 Ti\n0.855594 0.925580 0.270291 Ti\n0.137942 0.257397 0.812105 Ti\n0.235789 0.963361 0.542585 Ti\n0.986026 0.077786 0.893845 Ti\n0.516048 0.540737 0.617282 Ti\n0.035467 0.076355 0.665157 Ti\n0.185523 0.331726 0.054486 Ti\n0.469755 0.319391 0.645257 Ti\n0.493012 0.755468 0.552040 Ti\n0.066334 0.483720 0.821635 Ti\n0.461047 0.444579 0.127303 Ti\n0.990121 0.907559 0.067482 Ti\n0.918573 0.811553 0.834991 Ti\n0.868664 0.719094 0.211514 Ti\n0.571135 0.146855 0.827654 Ti\n0.036806 0.075920 0.392689 Ti\n0.864383 0.479568 0.380218 Ti\n0.253460 0.691022 0.199694 Ti\n0.799069 0.046806 0.733962 Ti\n0.662733 0.821381 0.381786 Ti\n0.556859 0.884977 0.192315 Ti\n0.647001 0.185520 0.575609 Ti\n0.374405 0.852307 0.359802 Ti\n0.881135 0.244026 0.478640 Ti\n0.376077 0.304629 0.901570 Ti\n0.818218 0.550432 0.796641 Ti\n0.325509 0.136077 0.709078 Ti\n0.104942 0.853480 0.302648 Ti\n0.395505 0.174398 0.156782 Ti\n0.090476 0.690534 0.982299 Ti\n0.157168 0.911753 0.800570 Ti\n0.727424 0.405332 0.625878 Ti\n0.500595 0.967171 0.995160 Ti\n0.922695 0.569638 0.603096 Ti\n0.269490 0.871999 0.036700 Ti\n0.087797 0.424208 0.505063 Ti\n0.599182 0.725532 0.795131 Ti\n0.259968 0.485276 0.286248 Ti\n0.803672 0.152432 0.254068 Ti\n0.695343 0.376268 0.889717 Ti\n0.276173 0.535574 0.976800 Ti\n0.035862 0.137042 0.124465 Ti\n0.356865 0.368629 0.455589 Ti\n0.724054 0.019921 0.051932 Ti\n0.807310 0.998873 0.491060 Ti\n0.252270 0.027326 0.257588 Ti\n0.590650 0.241499 0.079885 Ti\n0.469987 0.706315 0.039201 Ti\n0.471352 0.628209 0.336592 Ti\n0.594975 0.398747 0.386392 Ti\n0.177531 0.227396 0.553125 Ti\n0.336372 0.711320 0.804517 Ti\n0.210872 0.111567 0.415195 O\n0.638637 0.517445 0.762549 O\n0.531719 0.371109 0.964095 O\n0.931562 0.738294 0.662539 O\n0.809876 0.215253 0.649830 O\n0.436365 0.460585 0.316621 O\n0.966145 0.922020 0.407837 O\n0.229293 0.399133 0.862476 O\n0.915274 0.752929 0.024162 O\n0.288352 0.703407 0.001082 O\n0.739645 0.150238 0.425783 O\n0.097733 0.494387 0.006153 O\n0.470738 0.823622 0.715291 O\n0.691849 0.998613 0.253426 O\n0.197686 0.812601 0.647347 O\n0.127137 0.800712 0.125106 O\n0.954692 0.602325 0.297437 O\n0.210816 0.175241 0.142196 O\n0.406247 0.108024 0.878164 O\n0.350680 0.017066 0.093315 O\n0.898343 0.450969 0.138737 O\n0.515617 0.252512 0.458172 O\n0.767297 0.711396 0.860744 O\n0.904034 0.402363 0.551000 O\n0.620971 0.289700 0.733728 O\n",
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"formula_full": "Ti75 O25",
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{
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{
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