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{
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"results": [
{
"id": "mp-766049",
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"structure_string": "Li8 V8 Si8 O32\n1.0\n5.164849 0.000000 0.000000\n0.000000 10.322514 0.000000\n0.000000 0.000000 13.629112\nLi V Si O\n8 8 8 32\ndirect\n0.914513 0.034096 0.498115 Li\n0.559744 0.217867 0.250073 Li\n0.559744 0.282133 0.750073 Li\n0.914513 0.465904 0.998115 Li\n0.085487 0.534096 0.498115 Li\n0.440256 0.717867 0.250073 Li\n0.440256 0.782133 0.750073 Li\n0.085487 0.965904 0.998115 Li\n0.069614 0.040338 0.248411 V\n0.556976 0.214414 0.000510 V\n0.556976 0.285586 0.500510 V\n0.069614 0.459662 0.748411 V\n0.930386 0.540338 0.248411 V\n0.443024 0.714414 0.000510 V\n0.443024 0.785586 0.500510 V\n0.930386 0.959662 0.748411 V\n0.427258 0.033177 0.623732 Si\n0.056415 0.213198 0.871908 Si\n0.056415 0.286802 0.371908 Si\n0.427258 0.466823 0.123732 Si\n0.572742 0.533177 0.623732 Si\n0.943585 0.713198 0.871908 Si\n0.943585 0.786802 0.371908 Si\n0.572742 0.966823 0.123732 Si\n0.885748 0.996156 0.127603 O\n0.547543 0.964525 0.524453 O\n0.436796 0.034505 0.220592 O\n0.002768 0.056225 0.866437 O\n0.489348 0.189024 0.620172 O\n0.906683 0.230578 0.469915 O\n0.941715 0.284962 0.773237 O\n0.367043 0.247029 0.879242 O\n0.367043 0.252971 0.379242 O\n0.941715 0.215038 0.273237 O\n0.906683 0.269422 0.969915 O\n0.489348 0.310976 0.120172 O\n0.002768 0.443775 0.366437 O\n0.436796 0.465495 0.720592 O\n0.547543 0.535475 0.024453 O\n0.885748 0.503844 0.627603 O\n0.114252 0.496156 0.127603 O\n0.452457 0.464525 0.524453 O\n0.563204 0.534505 0.220592 O\n0.997232 0.556225 0.866437 O\n0.510652 0.689024 0.620172 O\n0.093317 0.730578 0.469915 O\n0.058285 0.784962 0.773237 O\n0.632957 0.747029 0.879242 O\n0.632957 0.752971 0.379242 O\n0.058285 0.715038 0.273237 O\n0.093317 0.769422 0.969915 O\n0.510652 0.810976 0.120172 O\n0.997232 0.943775 0.366437 O\n0.563204 0.965495 0.720592 O\n0.452457 0.035475 0.024453 O\n0.114252 0.003844 0.627603 O\n",
"nsites": 56,
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"O"
],
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"volume_molar": 7.814002491462597,
"formula_full": "Li8 V8 Si8 O32",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -444.89529384,
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"updated_at": "2021-11-28T01:36:04.218000Z",
"spacegroup": 29
},
{
"id": "mp-7610",
"created_at": "2022-09-04T14:43:07.429463Z",
"structure_string": "Li2 Ca1 Si1 O4\n1.0\n-2.525075 2.525075 3.322001\n2.525075 -2.525075 3.322001\n2.525075 2.525075 -3.322001\nLi Ca Si O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Si\n0.947925 0.331602 0.000000 O\n0.331602 0.947925 0.000000 O\n0.668398 0.668398 0.616322 O\n0.052075 0.052075 0.383678 O\n",
"nsites": 8,
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"elements": [
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"Si",
"O"
],
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"density": 2.8623439964648494,
"density_atomic": 0.09442384313238573,
"volume": 84.72436340876004,
"volume_molar": 6.37777552811183,
"formula_full": "Li2 Ca1 Si1 O4",
"formula_reduced": "Li2CaSiO4",
"formula_anonymous": "ABC2D4",
"energy": -55.28355992,
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"band_gap": 5.189699999999999,
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"updated_at": "2021-11-28T01:36:01.126000Z",
"spacegroup": 121
},
{
"id": "mp-1208619",
"created_at": "2022-09-04T14:43:11.175330Z",
"structure_string": "Sr2 Li2 Ga2 F12\n1.0\n2.615950 -4.530959 0.000000\n2.615950 4.530959 0.000000\n0.000000 0.000000 10.468016\nSr Li Ga F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.641111 0.018947 0.645315 F\n0.358889 0.981053 0.354685 F\n0.981053 0.622164 0.645315 F\n0.641111 0.622164 0.854685 F\n0.018947 0.377836 0.354685 F\n0.358889 0.377836 0.145315 F\n0.377836 0.358889 0.645315 F\n0.981053 0.358889 0.854685 F\n0.622164 0.641111 0.354685 F\n0.018947 0.641111 0.145315 F\n0.377836 0.018947 0.854685 F\n0.622164 0.981053 0.145315 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"volume": 248.14980862489313,
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"formula_full": "Sr2 Li2 Ga2 F12",
"formula_reduced": "SrLiGaF6",
"formula_anonymous": "ABCD6",
"energy": -98.68462523,
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"spacegroup": 163
},
{
"id": "mp-754419",
"created_at": "2022-09-04T14:43:00.565750Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.280583 0.176122 0.000010\n-2.501415 4.653858 -0.000013\n0.000021 -0.000017 10.334087\nLi Mn Sn O\n4 4 2 12\ndirect\n0.109708 0.609703 0.750000 Li\n0.390296 0.890293 0.250003 Li\n0.609712 0.109705 0.750000 Li\n0.890297 0.390297 0.249997 Li\n0.337000 0.663013 0.000002 Mn\n0.836993 0.163007 0.499988 Mn\n0.162993 0.836986 0.500002 Mn\n0.662994 0.336991 0.000008 Mn\n0.999993 0.999998 0.000000 Sn\n0.500006 0.500000 0.499999 Sn\n0.160396 0.160401 0.591629 O\n0.339597 0.339603 0.091618 O\n0.660399 0.660398 0.908372 O\n0.839601 0.839594 0.408383 O\n0.052769 0.693343 0.112049 O\n0.947232 0.306656 0.887937 O\n0.193344 0.552767 0.387948 O\n0.447232 0.806659 0.612066 O\n0.306663 0.947236 0.887939 O\n0.552769 0.193346 0.387949 O\n0.806663 0.447237 0.612060 O\n0.693343 0.052765 0.112054 O\n",
"nsites": 22,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.348190006104213,
"density_atomic": 0.0851018477735651,
"volume": 258.51377585286446,
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"formula_full": "Li4 Mn4 Sn2 O12",
"formula_reduced": "Li2Mn2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -157.77375866,
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"updated_at": "2021-11-28T01:36:09.706000Z",
"spacegroup": 64
},
{
"id": "mp-1245026",
"created_at": "2022-09-04T14:43:00.592407Z",
"structure_string": "Si34 O68\n1.0\n11.405566 -0.564138 -0.163627\n-0.572236 11.581643 -0.528274\n-0.141978 -0.513683 12.368557\nSi O\n34 68\ndirect\n0.719736 0.251936 0.441349 Si\n0.544102 0.353737 0.035527 Si\n0.924448 0.834840 0.712625 Si\n0.159388 0.718045 0.668890 Si\n0.329551 0.290135 0.074389 Si\n0.971611 0.704350 0.331363 Si\n0.070878 0.204222 0.011105 Si\n0.331337 0.413013 0.688420 Si\n0.707836 0.405179 0.241864 Si\n0.975595 0.113489 0.197881 Si\n0.717499 0.644792 0.710152 Si\n0.207586 0.823536 0.323826 Si\n0.667958 0.426604 0.815288 Si\n0.926782 0.154734 0.509446 Si\n0.696289 0.972583 0.998165 Si\n0.584975 0.861564 0.175940 Si\n0.148754 0.320262 0.495010 Si\n0.421154 0.991518 0.326747 Si\n0.473885 0.838582 0.954788 Si\n0.715295 0.672540 0.294448 Si\n0.543932 0.070890 0.536320 Si\n0.436968 0.469540 0.484650 Si\n0.334480 0.250536 0.329219 Si\n0.011373 0.949921 0.379049 Si\n0.470631 0.228555 0.733743 Si\n0.340252 0.703953 0.501783 Si\n0.774542 0.020293 0.657732 Si\n0.286959 0.632022 0.862604 Si\n0.031671 0.524141 0.503634 Si\n0.596188 0.682791 0.507711 Si\n0.493624 0.092763 0.943608 Si\n0.812463 0.430643 0.631437 Si\n0.924398 0.296583 0.168870 Si\n0.902446 0.035103 0.868541 Si\n0.638563 0.006232 0.607742 O\n0.151620 0.937518 0.382064 O\n0.388683 0.125139 0.313864 O\n0.790405 0.057329 0.788814 O\n0.441713 0.422318 0.604464 O\n0.038655 0.245064 0.542171 O\n0.584291 0.325217 0.745584 O\n0.101201 0.427439 0.434829 O\n0.844580 0.133355 0.611357 O\n0.219759 0.241656 0.405938 O\n0.248358 0.583306 0.969881 O\n0.630060 0.092920 0.985604 O\n0.419213 0.362586 0.387199 O\n0.851907 0.161989 0.149799 O\n0.757274 0.551554 0.616151 O\n0.219155 0.370673 0.606691 O\n0.799112 0.408379 0.762685 O\n0.484166 0.811525 0.082952 O\n0.654619 0.566077 0.803926 O\n0.282956 0.764095 0.610609 O\n0.469351 0.151874 0.617719 O\n0.335657 0.560876 0.485605 O\n0.834292 0.729563 0.756374 O\n0.307787 0.276503 0.201050 O\n0.017388 0.248403 0.258051 O\n0.065491 0.100402 0.095637 O\n0.118975 0.600163 0.591342 O\n0.448525 0.984857 0.457740 O\n0.093072 0.738785 0.264493 O\n0.939717 0.451214 0.578656 O\n0.001738 0.315832 0.059515 O\n0.669565 0.534977 0.264555 O\n0.844581 0.400968 0.202202 O\n0.694391 0.934037 0.121053 O\n0.479468 0.135717 0.824695 O\n0.734326 0.328077 0.557631 O\n0.840614 0.901746 0.631912 O\n0.044367 0.794337 0.658835 O\n0.970676 0.929597 0.813715 O\n0.944776 0.824960 0.400216 O\n0.404214 0.738421 0.875160 O\n0.835006 0.990719 0.973883 O\n0.417979 0.969553 0.956277 O\n0.452147 0.212706 0.023568 O\n0.635252 0.751833 0.228151 O\n0.701070 0.715543 0.423636 O\n0.479184 0.751341 0.490917 O\n0.212854 0.248810 0.999194 O\n0.630029 0.398487 0.942111 O\n0.629271 0.713419 0.638264 O\n0.001762 0.146557 0.898934 O\n0.852086 0.676550 0.254910 O\n0.977773 0.602040 0.413539 O\n0.326343 0.531449 0.763635 O\n0.261699 0.736909 0.401066 O\n0.538508 0.958686 0.263747 O\n0.417618 0.408362 0.054740 O\n0.969729 0.001214 0.265647 O\n0.562219 0.544114 0.471006 O\n0.355464 0.298867 0.755029 O\n0.188036 0.699338 0.793108 O\n0.842177 0.194502 0.413587 O\n0.620248 0.341763 0.143144 O\n0.981087 0.034698 0.478857 O\n0.319799 0.892253 0.268395 O\n0.613362 0.871591 0.919560 O\n0.614101 0.150497 0.451358 O\n0.688896 0.331135 0.345190 O\n",
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"volume": 1626.379569439319,
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"formula_full": "Si34 O68",
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{
"id": "mp-1215716",
"created_at": "2022-09-04T14:43:12.801065Z",
"structure_string": "Zn1 Ni4 O5\n1.0\n1.501782 4.980613 0.000000\n-1.501782 4.980613 0.000000\n0.000000 3.623215 6.402376\nZn Ni O\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Zn\n0.599988 0.599988 0.599306 Ni\n0.199785 0.199785 0.200999 Ni\n0.800215 0.800215 0.799001 Ni\n0.400012 0.400012 0.400694 Ni\n0.000000 0.000000 0.500000 O\n0.601946 0.601946 0.101979 O\n0.201488 0.201488 0.697170 O\n0.798512 0.798512 0.302830 O\n0.398054 0.398054 0.898021 O\n",
"nsites": 10,
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],
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"volume": 95.77691937589844,
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"formula_full": "Zn1 Ni4 O5",
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"spacegroup": 12
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{
"id": "mp-1233710",
"created_at": "2022-09-04T14:43:17.154438Z",
"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.448149 -0.023873 0.007073\n2.726647 -4.862364 0.672009\n2.755328 2.948465 -10.780638\nCa Hf N O\n1 8 8 4\ndirect\n0.745723 0.376068 0.142261 Ca\n0.253862 0.214821 0.296062 Hf\n0.112211 0.019718 0.773454 Hf\n0.266302 0.553927 0.968540 Hf\n0.651547 0.185345 0.557000 Hf\n0.475935 0.709612 0.465549 Hf\n0.955016 0.815879 0.267276 Hf\n0.558000 0.938417 0.001358 Hf\n0.859882 0.609350 0.707432 Hf\n0.504746 0.025864 0.402527 N\n0.208922 0.360744 0.122322 N\n0.263224 0.604634 0.632831 N\n0.868419 0.236606 0.394449 N\n0.403102 0.777318 0.866926 N\n0.796871 0.916719 0.122209 N\n0.983029 0.185412 0.628013 N\n0.697408 0.111901 0.876103 N\n0.354370 0.785869 0.126401 O\n0.306972 0.580003 0.340850 O\n0.028119 0.467639 0.863118 O\n0.608680 0.864535 0.620590 O\n",
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"elements": [
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{
"id": "mp-1035090",
"created_at": "2022-09-04T14:43:12.388531Z",
"structure_string": "Li1 Mg14 B1 O16\n1.0\n8.395793 0.000000 0.000000\n0.000000 8.395793 -0.000000\n0.000000 -0.000000 4.250430\nLi Mg B O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.243979 0.500000 Mg\n-0.000000 0.756021 0.500000 Mg\n0.500000 0.257858 0.500000 Mg\n0.500000 0.742142 0.500000 Mg\n0.243979 0.000000 0.500000 Mg\n0.257858 0.500000 0.500000 Mg\n0.756021 -0.000000 0.500000 Mg\n0.742142 0.500000 0.500000 Mg\n0.247866 0.247866 0.000000 Mg\n0.247866 0.752134 -0.000000 Mg\n0.752134 0.247866 0.000000 Mg\n0.752134 0.752134 -0.000000 Mg\n0.500000 0.500000 0.000000 B\n0.263358 0.000000 -0.000000 O\n0.291921 0.500000 0.000000 O\n0.736642 -0.000000 0.000000 O\n0.708079 0.500000 0.000000 O\n0.251113 0.251113 0.500000 O\n0.251113 0.748887 0.500000 O\n0.748887 0.251113 0.500000 O\n0.748887 0.748887 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.263358 0.000000 O\n-0.000000 0.736642 -0.000000 O\n0.500000 0.291921 -0.000000 O\n0.500000 0.708079 0.000000 O\n",
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],
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