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{
"id": "jvasp-112763",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.819639 0.000246 -0.390061\n-0.106164 5.706650 -0.764320\n-0.019924 0.003127 10.241615\nLi Mn Co O\n6 2 2 10\ndirect\n0.600016 0.300002 0.199994 Li\n0.600019 0.800001 0.199995 Li\n0.007424 0.510753 0.014628 Li\n0.192606 0.089252 0.385378 Li\n0.398706 0.696929 0.797425 Li\n0.801176 0.903045 0.602584 Li\n0.196781 0.602488 0.393609 Mn\n0.003184 0.997521 0.006389 Mn\n0.399914 0.200727 0.799785 Co\n0.800119 0.399272 0.600214 Co\n0.702088 0.827008 0.404201 O\n0.495675 0.228309 0.991327 O\n0.704338 0.371701 0.408674 O\n0.092259 0.048398 0.184531 O\n0.107734 0.551609 0.215471 O\n0.895456 0.423325 0.790868 O\n0.304589 0.176673 0.609132 O\n0.296972 0.625554 0.593938 O\n0.903060 0.974445 0.806064 O\n0.497916 0.772998 -0.004199 O\n",
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{
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"structure_string": "Ni4 Se4 O12\n1.0\n4.985961 0.000000 0.000000\n0.000000 5.899569 0.000000\n0.000000 0.000000 7.518077\nNi Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.980326 0.015695 0.250000 Se\n0.480326 0.484305 0.750000 Se\n0.519673 0.515695 0.250000 Se\n0.019673 0.984305 0.750000 Se\n0.826903 0.426992 0.750000 O\n0.326904 0.073008 0.250000 O\n0.859447 0.183368 0.072696 O\n0.359447 0.316632 0.927305 O\n0.640552 0.683368 0.427304 O\n0.359447 0.316632 0.572696 O\n0.140553 0.816633 0.927305 O\n0.640552 0.683368 0.072696 O\n0.673096 0.926992 0.750000 O\n0.859447 0.183368 0.427304 O\n0.140553 0.816633 0.572696 O\n0.173096 0.573008 0.250000 O\n",
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{
"id": "jvasp-57132",
"created_at": "2022-09-04T14:38:30.769460Z",
"updated_at": "2022-09-04T14:38:30.769477Z",
"structure_string": "Ba4 Ti2 O2 F12\n1.0\n6.441905 -0.002509 3.366079\n3.080283 6.565208 1.496959\n-0.009282 -0.013356 7.404776\nBa Ti O F\n4 2 2 12\ndirect\n0.844510 0.823435 0.581446 Ba\n0.498910 0.827115 0.172950 Ba\n0.998911 0.172949 0.827116 Ba\n0.344511 0.581445 0.823436 Ba\n0.911963 0.319440 0.331513 Ti\n0.411963 0.331512 0.319441 Ti\n0.637277 0.393608 0.266159 O\n0.137277 0.266158 0.393609 O\n0.733692 0.601926 0.429411 F\n0.733389 0.237725 0.603771 F\n0.553759 0.055686 0.394288 F\n0.215548 0.847821 0.555742 F\n0.715548 0.555740 0.847822 F\n0.233693 0.429410 0.601927 F\n0.233389 0.603770 0.237726 F\n0.053759 0.394288 0.055687 F\n0.393776 0.930919 0.843709 F\n0.893775 0.843708 0.930921 F\n0.020273 0.048433 0.236705 F\n0.520272 0.236705 0.048434 F\n",
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{
"id": "jvasp-116776",
"created_at": "2022-09-04T14:38:45.186728Z",
"updated_at": "2022-09-04T14:38:45.186755Z",
"structure_string": "Li3 V4 Fe1 O12\n1.0\n5.357222 0.070817 1.590462\n-1.579238 6.233097 -1.489692\n-0.021192 0.070764 6.600048\nLi V Fe O\n3 4 1 12\ndirect\n0.749979 0.088279 0.088286 Li\n0.249996 0.288751 0.288753 Li\n0.750019 0.720656 0.720645 Li\n0.722659 0.180376 0.623707 V\n0.777342 0.623704 0.180372 V\n0.209644 0.388490 0.826162 V\n0.290352 0.826163 0.388495 V\n0.250000 0.931936 0.931936 Fe\n0.443219 0.590554 0.301693 O\n0.056785 0.301693 0.590557 O\n0.949711 0.670181 0.378582 O\n0.550293 0.378591 0.670183 O\n0.308469 0.000006 0.213579 O\n0.881006 0.813091 0.008778 O\n0.825395 0.389529 0.018808 O\n0.674604 0.018816 0.389535 O\n0.294693 0.656012 0.910836 O\n0.618990 0.008768 0.813082 O\n0.191547 0.213587 0.000004 O\n0.205295 0.910823 0.656014 O\n",
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{
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"updated_at": "2022-09-04T14:38:36.337222Z",
"structure_string": "Na2 Sm4 Ir2 O12\n1.0\n0.000000 5.466014 -0.002690\n5.945628 0.000000 0.000000\n0.000000 -5.287833 -7.865945\nNa Sm Ir O\n2 4 2 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.778233 0.078657 0.253505 Sm\n0.221766 0.578658 0.246495 Sm\n0.778233 0.421343 0.753504 Sm\n0.221766 0.921343 0.746495 Sm\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.142837 0.825620 0.444194 O\n0.857162 0.325620 0.055806 O\n0.605931 0.448668 0.234580 O\n0.394068 0.948668 0.265420 O\n0.394068 0.551332 0.765419 O\n0.270333 0.213242 0.930140 O\n0.729667 0.786758 0.069859 O\n0.270333 0.286758 0.430141 O\n0.142837 0.674380 0.944194 O\n0.729667 0.713242 0.569859 O\n0.605931 0.051332 0.734580 O\n0.857162 0.174380 0.555805 O\n",
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"formula_full": "Na2 Sm4 Ir2 O12",
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{
"id": "jvasp-19378",
"created_at": "2022-09-04T14:38:30.978387Z",
"updated_at": "2022-09-04T14:38:30.978407Z",
"structure_string": "Zn4 Mo4 O12\n1.0\n5.279555 0.000000 0.000000\n0.000000 5.274773 0.000000\n0.000000 0.000000 7.778112\nZn Mo O\n4 4 12\ndirect\n0.014211 0.023015 0.250000 Zn\n0.514211 0.476985 0.750000 Zn\n0.485788 0.523015 0.250000 Zn\n0.985788 0.976984 0.750000 Zn\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.171710 0.172950 0.934763 O\n0.671710 0.327050 0.065236 O\n0.328289 0.672949 0.934763 O\n0.828289 0.827050 0.065236 O\n0.171710 0.172950 0.565236 O\n0.383304 0.906586 0.250000 O\n0.116696 0.406586 0.250000 O\n0.616695 0.093414 0.750000 O\n0.328289 0.672949 0.565236 O\n0.883303 0.593413 0.750000 O\n0.671710 0.327050 0.434763 O\n0.828289 0.827050 0.434763 O\n",
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{
"id": "jvasp-112860",
"created_at": "2022-09-04T14:38:44.967265Z",
"updated_at": "2022-09-04T14:38:44.967292Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n6.627786 0.093817 1.602487\n0.173352 6.626183 1.602487\n-0.187077 -0.184846 5.381717\nZn Si Sn O\n2 4 2 12\ndirect\n0.602398 0.397602 0.250001 Zn\n0.397602 0.602397 0.750001 Zn\n0.871317 0.690901 0.776314 Si\n0.309099 0.128683 0.723689 Si\n0.690901 0.871317 0.276313 Si\n0.128683 0.309099 0.223688 Si\n0.786358 0.213641 0.750001 Sn\n0.213641 0.786358 0.250001 Sn\n0.898943 0.390137 0.307905 O\n0.609863 0.101057 0.192097 O\n0.522078 0.699240 0.358545 O\n0.300759 0.477922 0.141456 O\n0.477922 0.300759 0.641457 O\n0.149893 0.187374 0.981352 O\n0.850107 0.812626 0.018651 O\n0.187374 0.149893 0.481351 O\n0.101057 0.609862 0.692097 O\n0.812626 0.850106 0.518651 O\n0.699241 0.522077 0.858546 O\n0.390137 0.898942 0.807905 O\n",
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{
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"created_at": "2022-09-04T14:38:36.609750Z",
"updated_at": "2022-09-04T14:38:36.609767Z",
"structure_string": "As8 Se4 S8\n1.0\n9.502182 0.000000 0.000000\n-0.000000 4.258737 1.163697\n-0.000000 0.408257 12.101764\nAs Se S\n8 4 8\ndirect\n0.368860 0.443257 0.275433 As\n0.131140 0.443257 0.775433 As\n0.631139 0.556745 0.724567 As\n0.868860 0.556744 0.224567 As\n0.172995 0.798347 0.013825 As\n0.327005 0.798347 0.513825 As\n0.827005 0.201654 -0.013825 As\n0.672995 0.201654 0.486175 As\n0.583381 0.685590 0.336835 Se\n0.916619 0.685590 0.836835 Se\n0.416619 0.314412 0.663164 Se\n0.083381 0.314412 0.163165 Se\n0.200972 0.563330 0.398647 S\n0.299028 0.563330 0.898647 S\n0.799027 0.436672 0.601353 S\n0.700972 0.436671 0.101353 S\n0.371620 0.878946 0.114723 S\n0.128380 0.878946 0.614723 S\n0.628380 0.121055 0.885277 S\n0.871620 0.121055 0.385277 S\n",
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{
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"created_at": "2022-09-04T14:38:41.751233Z",
"updated_at": "2022-09-04T14:38:41.751250Z",
"structure_string": "Er6 Sc2 S12\n1.0\n3.836842 0.000000 0.000000\n-0.000000 10.240131 3.611867\n-0.000000 0.026027 11.025034\nEr Sc S\n6 2 12\ndirect\n0.250000 0.452106 0.193203 Er\n0.750000 0.547894 0.806797 Er\n0.250000 0.819988 -0.002553 Er\n0.750000 0.180012 0.002553 Er\n0.250000 0.334489 0.584227 Er\n0.750000 0.665511 0.415773 Er\n0.250000 0.064302 0.335358 Sc\n0.750000 0.935698 0.664642 Sc\n0.750000 0.902886 0.438689 S\n0.250000 0.097114 0.561311 S\n0.750000 0.984018 0.875547 S\n0.250000 0.015982 0.124453 S\n0.750000 0.308631 0.751878 S\n0.750000 0.612197 0.034085 S\n0.750000 0.235682 0.233007 S\n0.250000 0.764319 0.766993 S\n0.250000 0.580614 0.600271 S\n0.250000 0.387803 0.965915 S\n0.250000 0.691369 0.248122 S\n0.750000 0.419386 0.399729 S\n",
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{
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"created_at": "2022-09-04T14:38:36.253946Z",
"updated_at": "2022-09-04T14:38:36.253961Z",
"structure_string": "K1 Fe4 Si3 O12\n1.0\n5.210468 -0.020180 -0.468415\n-2.683587 4.502681 -0.403539\n0.100037 0.126158 10.095565\nK Fe Si O\n1 4 3 12\ndirect\n0.501715 0.512238 0.008407 K\n0.990153 0.986422 0.497829 Fe\n0.657104 0.345286 0.496158 Fe\n0.380869 0.660778 0.510434 Fe\n0.091119 0.766286 0.777513 Fe\n0.770188 0.105090 0.782844 Si\n0.899991 0.241732 0.228859 Si\n0.234399 0.911684 0.228468 Si\n0.727162 0.060315 0.610405 O\n0.010844 0.689205 0.586951 O\n0.652346 0.631362 0.390490 O\n0.351832 0.320748 0.588129 O\n0.548015 0.053874 0.164088 O\n0.053180 0.063367 0.166263 O\n0.471825 0.835055 0.828396 O\n0.813697 0.422205 0.840632 O\n0.947277 0.281876 0.391862 O\n0.056970 0.085951 0.841555 O\n0.046264 0.559596 0.168991 O\n0.295055 0.966936 0.391715 O\n",
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{
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"created_at": "2022-09-04T14:38:41.150175Z",
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"structure_string": "Tm1 Fe4 Cu3 O12\n1.0\n5.855166 -0.000000 -2.070114\n-2.927583 5.070723 -2.070114\n-0.000000 -0.000000 6.210342\nTm Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500001 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000001 Cu\n0.298602 0.823789 0.122391 O\n0.701399 0.176211 0.877610 O\n0.474812 0.298601 0.176211 O\n0.525188 0.701398 0.823790 O\n0.122391 0.298601 0.823789 O\n0.823790 0.122391 0.298602 O\n0.176211 0.474812 0.298602 O\n0.823790 0.525188 0.701399 O\n0.701399 0.823789 0.525189 O\n0.176211 0.877609 0.701399 O\n0.877610 0.701398 0.176212 O\n0.298602 0.176211 0.474812 O\n",
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{
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"formula_reduced": "Rh2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.3329212000000004,
"spacegroup": 60
}
]
}