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{
"id": "mp-1210419",
"created_at": "2022-09-04T14:39:11.533068Z",
"structure_string": "Np4 Co2 H16 F20\n1.0\n6.961133 0.000000 0.000000\n0.000000 8.679236 0.000000\n0.000000 1.457382 10.602959\nNp Co H F\n4 2 16 20\ndirect\n0.634803 0.695157 0.442303 Np\n0.365197 0.304843 0.557697 Np\n0.134803 0.804843 0.557697 Np\n0.865197 0.195157 0.442303 Np\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.714776 0.510929 0.027732 H\n0.285224 0.489071 0.972268 H\n0.214776 0.989071 0.972268 H\n0.785224 0.010929 0.027732 H\n0.572464 0.962435 0.804605 H\n0.427536 0.037565 0.195395 H\n0.072464 0.537565 0.195395 H\n0.927536 0.462435 0.804605 H\n0.975090 0.023441 0.141705 H\n0.024910 0.976559 0.858295 H\n0.475090 0.476559 0.858295 H\n0.524910 0.523441 0.141705 H\n0.398175 0.519626 0.127675 H\n0.601825 0.480374 0.872325 H\n0.898175 0.980374 0.872325 H\n0.101825 0.019626 0.127675 H\n0.968064 0.722976 0.400448 F\n0.031936 0.277024 0.599552 F\n0.468064 0.777024 0.599552 F\n0.531936 0.222976 0.400448 F\n0.929779 0.990020 0.603974 F\n0.070221 0.009980 0.396026 F\n0.429779 0.509980 0.396026 F\n0.570221 0.490020 0.603974 F\n0.845997 0.699568 0.613637 F\n0.154003 0.300432 0.386363 F\n0.345997 0.800432 0.386363 F\n0.654003 0.199568 0.613637 F\n0.663499 0.711022 0.250728 F\n0.336501 0.288978 0.749272 F\n0.163499 0.788978 0.749272 F\n0.836501 0.211022 0.250728 F\n0.697175 0.938972 0.417005 F\n0.302825 0.061028 0.582995 F\n0.197175 0.561028 0.582995 F\n0.802825 0.438972 0.417005 F\n",
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"formula_full": "Np4 Co2 H16 F20",
"formula_reduced": "Np2CoH8F10",
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"updated_at": "2021-11-28T01:34:34.446000Z",
"spacegroup": 14
},
{
"id": "mp-1384096",
"created_at": "2022-09-04T14:39:19.233760Z",
"structure_string": "Ca4 Cr2 O10\n1.0\n-2.634344 2.768968 7.728789\n2.634344 -2.768968 7.728789\n2.634344 2.768968 -7.728789\nCa Cr O\n4 2 10\ndirect\n0.815902 0.409856 0.510913 Ca\n0.601057 0.195010 0.510913 Ca\n0.101057 0.590144 0.406046 Ca\n0.315902 0.804990 0.406046 Ca\n0.457026 0.500000 0.957026 Cr\n0.957026 0.000000 0.957026 Cr\n0.467265 0.520444 0.487709 O\n0.967265 0.479556 0.946821 O\n0.451605 0.275064 0.925466 O\n0.650402 0.724936 0.176541 O\n0.951605 0.026139 0.176541 O\n0.150402 0.973861 0.925466 O\n0.793597 0.253536 0.965182 O\n0.711646 0.746464 0.540062 O\n0.211646 0.671584 0.965182 O\n0.293597 0.328416 0.540062 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 225.50795406522866,
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"formula_full": "Ca4 Cr2 O10",
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"updated_at": "2021-11-28T01:34:34.445000Z",
"spacegroup": 46
},
{
"id": "mp-759896",
"created_at": "2022-09-04T14:39:37.041132Z",
"structure_string": "Li16 V4 F32\n1.0\n5.667366 0.000000 0.000000\n0.000000 9.451514 0.000000\n0.000000 0.000000 9.476231\nLi V F\n16 4 32\ndirect\n0.122434 0.578128 0.109143 Li\n0.122434 0.921872 0.109143 Li\n0.612888 0.563849 0.131014 Li\n0.612888 0.936151 0.131014 Li\n0.112888 0.063849 0.368986 Li\n0.112888 0.436151 0.368986 Li\n0.622434 0.078128 0.390857 Li\n0.622434 0.421872 0.390857 Li\n0.377566 0.578128 0.609143 Li\n0.377566 0.921872 0.609143 Li\n0.887112 0.563849 0.631014 Li\n0.887112 0.936151 0.631014 Li\n0.387112 0.063849 0.868986 Li\n0.387112 0.436151 0.868986 Li\n0.877566 0.078128 0.890857 Li\n0.877566 0.421872 0.890857 Li\n0.372158 0.250000 0.133828 V\n0.872158 0.750000 0.366172 V\n0.127842 0.250000 0.633828 V\n0.627842 0.750000 0.866172 V\n0.159092 0.120391 0.023125 F\n0.159092 0.379609 0.023125 F\n0.593087 0.125309 0.028070 F\n0.593087 0.374691 0.028070 F\n0.115091 0.750000 0.224720 F\n0.618307 0.750000 0.234670 F\n0.370804 0.037232 0.237020 F\n0.370804 0.462768 0.237020 F\n0.870804 0.537232 0.262980 F\n0.870804 0.962768 0.262980 F\n0.118307 0.250000 0.265330 F\n0.615091 0.250000 0.275280 F\n0.093087 0.625309 0.471930 F\n0.093087 0.874691 0.471930 F\n0.659092 0.620391 0.476875 F\n0.659092 0.879609 0.476875 F\n0.340908 0.120391 0.523125 F\n0.340908 0.379609 0.523125 F\n0.906913 0.125309 0.528070 F\n0.906913 0.374691 0.528070 F\n0.384909 0.750000 0.724720 F\n0.881693 0.750000 0.734670 F\n0.129196 0.037232 0.737020 F\n0.129196 0.462768 0.737020 F\n0.629196 0.537232 0.762980 F\n0.629196 0.962768 0.762980 F\n0.381693 0.250000 0.765330 F\n0.884909 0.250000 0.775280 F\n0.406913 0.625309 0.971930 F\n0.406913 0.874691 0.971930 F\n0.840908 0.620391 0.976875 F\n0.840908 0.879609 0.976875 F\n",
"nsites": 52,
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"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.0187330372887353,
"density_atomic": 0.10244365440800307,
"volume": 507.5961053956473,
"volume_molar": 5.878490761385353,
"formula_full": "Li16 V4 F32",
"formula_reduced": "Li4VF8",
"formula_anonymous": "AB4C8",
"energy": -288.07718978,
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"updated_at": "2021-11-28T01:34:34.445000Z",
"spacegroup": 62
},
{
"id": "mp-1223079",
"created_at": "2022-09-04T14:39:15.003739Z",
"structure_string": "Nd8 Ti6 Fe50 B4\n1.0\n8.826354 0.014789 0.000000\n0.014789 8.826354 0.000000\n0.000000 0.000000 12.295883\nNd Ti Fe B\n8 6 50 4\ndirect\n0.239140 0.760860 0.501141 Nd\n0.760860 0.239140 0.501141 Nd\n0.260258 0.260258 0.994099 Nd\n0.739742 0.739742 0.994099 Nd\n0.640745 0.640745 0.506470 Nd\n0.359255 0.359255 0.506470 Nd\n0.859668 0.140332 0.999325 Nd\n0.140332 0.859668 0.999325 Nd\n0.689825 0.689825 0.249949 Ti\n0.310175 0.310175 0.249949 Ti\n0.500000 0.500000 0.118796 Ti\n0.000000 0.000000 0.625979 Ti\n0.500000 0.500000 0.873556 Ti\n0.000000 0.000000 0.375224 Ti\n0.397994 0.602006 0.294343 Fe\n0.602006 0.397994 0.294343 Fe\n0.105593 0.105593 0.796470 Fe\n0.894407 0.894407 0.796470 Fe\n0.602404 0.397596 0.700648 Fe\n0.397596 0.602404 0.700648 Fe\n0.900334 0.900334 0.201619 Fe\n0.099666 0.099666 0.201619 Fe\n0.138129 0.538629 0.324135 Fe\n0.861871 0.461371 0.324135 Fe\n0.363811 0.036620 0.820172 Fe\n0.636189 0.963380 0.820172 Fe\n0.863677 0.465330 0.681228 Fe\n0.136323 0.534670 0.681228 Fe\n0.638937 0.965382 0.176096 Fe\n0.361063 0.034618 0.176096 Fe\n0.538629 0.138129 0.324135 Fe\n0.461371 0.861871 0.324135 Fe\n0.036620 0.363811 0.820172 Fe\n0.963380 0.636189 0.820172 Fe\n0.465330 0.863677 0.681228 Fe\n0.534670 0.136323 0.681228 Fe\n0.965382 0.638937 0.176096 Fe\n0.034618 0.361063 0.176096 Fe\n0.934226 0.720289 0.376321 Fe\n0.065774 0.279711 0.376321 Fe\n0.569145 0.219906 0.872376 Fe\n0.430855 0.780094 0.872376 Fe\n0.065161 0.279812 0.626746 Fe\n0.934839 0.720188 0.626746 Fe\n0.432782 0.778603 0.126122 Fe\n0.567218 0.221397 0.126122 Fe\n0.720289 0.934226 0.376321 Fe\n0.279711 0.065774 0.376321 Fe\n0.219906 0.569145 0.872376 Fe\n0.780094 0.430855 0.872376 Fe\n0.279812 0.065161 0.626746 Fe\n0.720188 0.934839 0.626746 Fe\n0.778603 0.432782 0.126122 Fe\n0.221397 0.567218 0.126122 Fe\n0.000000 0.500000 0.502632 Fe\n0.500000 0.000000 0.997359 Fe\n0.500000 0.000000 0.502632 Fe\n0.000000 0.500000 0.997359 Fe\n0.185189 0.814811 0.252368 Fe\n0.814811 0.185189 0.252368 Fe\n0.318117 0.318117 0.754015 Fe\n0.681883 0.681883 0.754015 Fe\n0.812695 0.187305 0.747996 Fe\n0.187305 0.812695 0.747996 Fe\n0.861802 0.861802 0.501215 B\n0.138198 0.138198 0.501215 B\n0.640770 0.359230 0.997178 B\n0.359230 0.640770 0.997178 B\n",
"nsites": 68,
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"elements": [
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"Ti",
"Fe",
"B"
],
"chemical_system": "B-Fe-Nd-Ti",
"density": 7.4136109656918014,
"density_atomic": 0.07098845534915993,
"volume": 957.9022344624759,
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"formula_full": "Nd8 Ti6 Fe50 B4",
"formula_reduced": "Nd4Ti3Fe25B2",
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"energy": -540.91528713,
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"updated_at": "2021-11-28T01:34:34.444000Z",
"spacegroup": 35
},
{
"id": "mp-1193110",
"created_at": "2022-09-04T14:39:22.662550Z",
"structure_string": "Al2 Zn2 H8 O4 F10\n1.0\n0.000000 0.000000 -6.842719\n-3.628001 5.538471 -3.421360\n3.628001 5.538471 -3.421360\nAl Zn H O F\n2 2 8 4 10\ndirect\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.059304 0.752602 0.541081 H\n0.940696 0.458919 0.247398 H\n0.147013 0.252602 0.041081 H\n0.852987 0.958919 0.747398 H\n0.940696 0.247398 0.458919 H\n0.059304 0.541081 0.752602 H\n0.852987 0.747398 0.958919 H\n0.147013 0.041081 0.252602 H\n0.154859 0.599928 0.599928 O\n0.845141 0.400072 0.400072 O\n0.145285 0.099928 0.099928 O\n0.854715 0.900072 0.900072 O\n0.567241 0.066361 0.666388 F\n0.432759 0.333612 0.933639 F\n0.200010 0.566361 0.166388 F\n0.799990 0.833612 0.433639 F\n0.432759 0.933639 0.333612 F\n0.567241 0.666388 0.066361 F\n0.799990 0.433639 0.833612 F\n0.200010 0.166388 0.566361 F\n0.428071 0.750000 0.750000 F\n0.571929 0.250000 0.250000 F\n",
"nsites": 26,
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"elements": [
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"F"
],
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"formula_full": "Al2 Zn2 H8 O4 F10",
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"spacegroup": 74
},
{
"id": "mp-1266318",
"created_at": "2022-09-04T14:39:36.200262Z",
"structure_string": "Li8 Fe8 Si16 O48\n1.0\n18.788163 -0.000008 -0.000002\n-0.000005 10.430840 0.000161\n-0.000001 0.000080 5.342757\nLi Fe Si O\n8 8 16 48\ndirect\n0.124367 0.446311 0.475401 Li\n0.124368 0.053678 0.975368 Li\n0.375630 0.553678 0.975373 Li\n0.375632 0.946312 0.475396 Li\n0.624368 0.053688 0.524604 Li\n0.624370 0.446322 0.024627 Li\n0.875633 0.553689 0.524599 Li\n0.875632 0.946322 0.024632 Li\n0.125079 0.038611 0.475583 Fe\n0.125068 0.461363 0.975623 Fe\n0.374929 0.961362 0.975625 Fe\n0.374921 0.538618 0.475589 Fe\n0.625079 0.461382 0.524411 Fe\n0.625071 0.038638 0.024375 Fe\n0.874921 0.961389 0.524417 Fe\n0.874932 0.538637 0.024377 Fe\n0.018124 0.667401 0.253644 Si\n0.018119 0.832608 0.753639 Si\n0.231742 0.666897 0.696522 Si\n0.231750 0.833085 0.196518 Si\n0.268258 0.166897 0.696523 Si\n0.268250 0.333085 0.196518 Si\n0.481876 0.167401 0.253643 Si\n0.481881 0.332609 0.753638 Si\n0.518119 0.667391 0.246362 Si\n0.518124 0.832599 0.746357 Si\n0.731750 0.666915 0.803482 Si\n0.731742 0.833103 0.303477 Si\n0.768250 0.166915 0.803482 Si\n0.768258 0.333103 0.303478 Si\n0.981881 0.167392 0.246361 Si\n0.981876 0.332599 0.746356 Si\n0.036150 0.733110 0.524582 O\n0.036156 0.766899 0.024575 O\n0.066363 0.129290 0.248195 O\n0.066358 0.370688 0.748210 O\n0.069296 0.541531 0.223488 O\n0.069295 0.958467 0.723467 O\n0.184163 0.126257 0.706943 O\n0.184153 0.373711 0.206968 O\n0.179462 0.957496 0.225279 O\n0.179449 0.542493 0.725320 O\n0.214492 0.766805 0.925212 O\n0.214481 0.733184 0.425213 O\n0.285509 0.266806 0.925210 O\n0.285518 0.233183 0.425213 O\n0.320538 0.457498 0.225282 O\n0.320552 0.042493 0.725316 O\n0.315838 0.626257 0.706940 O\n0.315847 0.873712 0.206970 O\n0.430704 0.041529 0.223487 O\n0.430706 0.458469 0.723467 O\n0.433638 0.629292 0.248198 O\n0.433642 0.870689 0.748206 O\n0.463850 0.233111 0.524581 O\n0.463844 0.266900 0.024574 O\n0.536156 0.733100 0.975426 O\n0.536150 0.766889 0.475419 O\n0.566358 0.129311 0.251794 O\n0.566362 0.370708 0.751802 O\n0.569294 0.541531 0.276533 O\n0.569296 0.958471 0.776513 O\n0.684153 0.126288 0.793030 O\n0.684162 0.373743 0.293060 O\n0.679448 0.957507 0.274684 O\n0.679462 0.542502 0.774718 O\n0.714482 0.766817 0.574787 O\n0.714491 0.733194 0.074790 O\n0.785519 0.266816 0.574787 O\n0.785508 0.233195 0.074788 O\n0.820551 0.457507 0.274680 O\n0.820538 0.042504 0.774721 O\n0.815847 0.626289 0.793032 O\n0.815837 0.873743 0.293057 O\n0.930705 0.041533 0.276533 O\n0.930704 0.458469 0.776512 O\n0.933642 0.629312 0.251790 O\n0.933637 0.870710 0.751805 O\n0.963844 0.233101 0.975425 O\n0.963850 0.266890 0.475418 O\n",
"nsites": 80,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7271836113568932,
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"volume": 1047.0538667424858,
"volume_molar": 7.8818822110319156,
"formula_full": "Li8 Fe8 Si16 O48",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -626.35158686,
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"updated_at": "2021-11-28T01:34:34.442000Z",
"spacegroup": 61
},
{
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