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{
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{
"id": "mp-1221048",
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"structure_string": "Na2 Li2 V4 O12\n1.0\n4.970903 5.372634 0.000000\n-4.970903 5.372634 0.000000\n0.000000 2.334030 5.460354\nNa Li V O\n2 2 4 12\ndirect\n0.901655 0.098345 0.750000 Na\n0.098345 0.901655 0.250000 Na\n0.773877 0.226123 0.250000 Li\n0.226123 0.773877 0.750000 Li\n0.791739 0.611986 0.797261 V\n0.388014 0.208261 0.702739 V\n0.208261 0.388014 0.202739 V\n0.611986 0.791739 0.297261 V\n0.977892 0.767299 0.678113 O\n0.232701 0.022108 0.821887 O\n0.022108 0.232701 0.321887 O\n0.767299 0.977892 0.178113 O\n0.864505 0.386113 0.882540 O\n0.613887 0.135495 0.617460 O\n0.135495 0.613887 0.117460 O\n0.386113 0.864505 0.382540 O\n0.666014 0.636668 0.567493 O\n0.363332 0.333986 0.932507 O\n0.333986 0.363332 0.432507 O\n0.636668 0.666014 0.067493 O\n",
"nsites": 20,
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{
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"structure_string": "H20 C4 S4 O20 F12\n1.0\n8.878054 0.000000 0.000000\n0.000000 7.834883 0.000000\n0.000000 1.369793 10.225900\nH C S O F\n20 4 4 20 12\ndirect\n0.476331 0.867146 0.662773 H\n0.976331 0.632854 0.337227 H\n0.523669 0.132854 0.337227 H\n0.023669 0.367146 0.662773 H\n0.280172 0.910604 0.609766 H\n0.780172 0.589396 0.390234 H\n0.719828 0.089396 0.390234 H\n0.219828 0.410604 0.609766 H\n0.391295 0.834424 0.504721 H\n0.891295 0.665576 0.495279 H\n0.608705 0.165576 0.495279 H\n0.108705 0.334424 0.504721 H\n0.658413 0.895299 0.751412 H\n0.158413 0.604701 0.248588 H\n0.341587 0.104701 0.248588 H\n0.841587 0.395299 0.751412 H\n0.595278 0.700999 0.754899 H\n0.095278 0.799001 0.245101 H\n0.404722 0.299001 0.245101 H\n0.904722 0.200999 0.754899 H\n0.458511 0.263715 0.869253 C\n0.958511 0.236285 0.130747 C\n0.541489 0.736285 0.130747 C\n0.041489 0.763715 0.869253 C\n0.529915 0.372476 0.708366 S\n0.029915 0.127524 0.291634 S\n0.470085 0.627524 0.291634 S\n0.970085 0.872476 0.708366 S\n0.400060 0.464022 0.646845 O\n0.900060 0.035978 0.353155 O\n0.599940 0.535978 0.353155 O\n0.099940 0.964022 0.646845 O\n0.648637 0.488711 0.745924 O\n0.148637 0.011289 0.254076 O\n0.351363 0.511289 0.254076 O\n0.851363 0.988711 0.745924 O\n0.588364 0.230431 0.645219 O\n0.088364 0.269569 0.354781 O\n0.411636 0.769569 0.354781 O\n0.911636 0.730431 0.645219 O\n0.385871 0.904082 0.578431 O\n0.885871 0.595918 0.421569 O\n0.614129 0.095918 0.421569 O\n0.114129 0.404082 0.578431 O\n0.565915 0.824369 0.751405 O\n0.065915 0.675631 0.248595 O\n0.434085 0.175631 0.248595 O\n0.934085 0.324369 0.751405 O\n0.349497 0.149328 0.848831 F\n0.849497 0.350672 0.151169 F\n0.650503 0.850672 0.151169 F\n0.150503 0.649328 0.848831 F\n0.571894 0.179459 0.937992 F\n0.071894 0.320541 0.062008 F\n0.428106 0.820541 0.062008 F\n0.928106 0.679459 0.937992 F\n0.399972 0.381441 0.939555 F\n0.899972 0.118559 0.060445 F\n0.600028 0.618559 0.060445 F\n0.100028 0.881441 0.939555 F\n",
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"formula_full": "H20 C4 S4 O20 F12",
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"energy": -335.64763448,
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"updated_at": "2021-11-28T01:34:54.951000Z",
"spacegroup": 14
},
{
"id": "mp-1522311",
"created_at": "2022-09-04T14:40:00.308665Z",
"structure_string": "Na1 Ca1 Dy1 Se1 O6\n1.0\n0.000000 -3.994842 -3.994842\n3.994842 0.000000 -3.994842\n3.994842 -3.994842 0.000000\nNa Ca Dy Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Se\n0.726590 0.273410 0.273410 O\n0.273410 0.726590 0.726590 O\n0.726590 0.273410 0.726590 O\n0.273410 0.726590 0.273410 O\n0.726590 0.726590 0.273410 O\n0.273410 0.273410 0.726590 O\n",
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],
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"density": 5.21613722870612,
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"formula_full": "Na1 Ca1 Dy1 Se1 O6",
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{
"id": "mp-773176",
"created_at": "2022-09-04T14:41:09.402627Z",
"structure_string": "Li8 Cr4 As4 C4 O28\n1.0\n0.237250 6.586154 5.138667\n0.236866 -6.585720 5.138136\n8.624364 0.000259 0.195749\nLi Cr As C O\n8 4 4 4 28\ndirect\n0.360967 0.853711 0.213651 Li\n0.860947 0.353676 0.213633 Li\n0.603567 0.610888 0.213614 Li\n0.103640 0.110969 0.213549 Li\n0.639011 0.146307 0.786371 Li\n0.139064 0.646351 0.786336 Li\n0.396409 0.389048 0.786482 Li\n0.896440 0.889063 0.786451 Li\n0.271313 0.521311 0.334885 Cr\n0.728694 0.478626 0.665184 Cr\n0.771279 0.021266 0.334848 Cr\n0.228794 0.978783 0.664993 Cr\n0.485765 0.235633 0.419964 As\n0.985719 0.735605 0.419987 As\n0.514317 0.764309 0.580030 As\n0.014309 0.264381 0.580035 As\n0.738768 0.988736 0.054643 C\n0.238723 0.488705 0.054641 C\n0.261211 0.011298 0.945281 C\n0.761232 0.511282 0.945397 C\n0.275746 0.025802 0.089418 O\n0.775750 0.525816 0.089505 O\n0.724186 0.974218 0.910560 O\n0.224202 0.474213 0.910570 O\n0.854114 0.104039 0.113214 O\n0.354062 0.604014 0.113243 O\n0.145914 0.896026 0.886624 O\n0.645906 0.395951 0.886819 O\n0.640745 0.890684 0.162181 O\n0.140651 0.390657 0.162130 O\n0.359283 0.109385 0.837768 O\n0.859277 0.609315 0.837879 O\n0.455627 0.705679 0.397242 O\n0.955717 0.205770 0.397202 O\n0.544340 0.294280 0.602800 O\n0.044327 0.794292 0.602819 O\n0.318147 0.067994 0.449665 O\n0.818119 0.567934 0.449809 O\n0.681869 0.932024 0.550238 O\n0.181838 0.432131 0.550296 O\n0.439595 0.391621 0.310591 O\n0.939618 0.891615 0.310567 O\n0.641720 0.189600 0.310459 O\n0.141678 0.689569 0.310523 O\n0.358319 0.810415 0.689491 O\n0.858297 0.310345 0.689530 O\n0.560381 0.608301 0.689469 O\n0.060404 0.108359 0.689418 O\n",
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{
"id": "mp-1034082",
"created_at": "2022-09-04T14:42:08.405485Z",
"structure_string": "Rb1 Mg14 Ga1 O16\n1.0\n8.653910 0.000000 0.000000\n0.000000 8.653910 -0.000000\n0.000000 -0.000000 4.476603\nRb Mg Ga O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 Rb\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.252080 0.500000 Mg\n-0.000000 0.747920 0.500000 Mg\n0.500000 0.247774 0.500000 Mg\n0.500000 0.752226 0.500000 Mg\n0.252080 -0.000000 0.500000 Mg\n0.247774 0.500000 0.500000 Mg\n0.747920 -0.000000 0.500000 Mg\n0.752226 0.500000 0.500000 Mg\n0.248864 0.248864 -0.000000 Mg\n0.248864 0.751136 -0.000000 Mg\n0.751136 0.248864 0.000000 Mg\n0.751136 0.751136 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.281759 -0.000000 0.000000 O\n0.267609 0.500000 0.000000 O\n0.718241 -0.000000 -0.000000 O\n0.732391 0.500000 0.000000 O\n0.251516 0.251516 0.500000 O\n0.251516 0.748484 0.500000 O\n0.748484 0.251516 0.500000 O\n0.748484 0.748484 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 0.281759 -0.000000 O\n-0.000000 0.718241 0.000000 O\n0.500000 0.267609 -0.000000 O\n0.500000 0.732391 0.000000 O\n",
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{
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"structure_string": "Si32 O64\n1.0\n-5.196360 5.196360 17.398652\n5.196360 -5.196360 17.398652\n5.196360 5.196360 -17.398652\nSi O\n32 64\ndirect\n0.687316 0.840542 0.846774 Si\n0.993768 0.840542 0.153226 Si\n0.156648 0.125000 0.531648 Si\n0.156648 0.625000 0.031648 Si\n0.590542 0.243768 0.653226 Si\n0.042391 0.756732 0.285659 Si\n0.243268 0.957609 0.714341 Si\n0.221630 0.570369 0.651260 Si\n0.278927 0.493268 0.785659 Si\n0.506732 0.721073 0.214341 Si\n0.875000 0.843352 0.468352 Si\n0.919109 0.570369 0.348740 Si\n0.429631 0.080891 0.651260 Si\n0.506732 0.292391 0.785659 Si\n0.062684 0.409458 0.653226 Si\n0.159458 0.006232 0.846774 Si\n0.593352 0.125000 0.968352 Si\n0.830891 0.679631 0.151260 Si\n0.590542 0.937316 0.346774 Si\n0.320369 0.471630 0.151260 Si\n0.159458 0.312684 0.153226 Si\n0.707609 0.493268 0.214341 Si\n0.429631 0.778370 0.348740 Si\n0.756232 0.409458 0.346774 Si\n0.471073 0.756732 0.714341 Si\n0.243268 0.528927 0.285659 Si\n0.528370 0.679631 0.848740 Si\n0.375000 0.406648 0.531648 Si\n0.375000 0.843352 0.968352 Si\n0.593352 0.625000 0.468352 Si\n0.875000 0.406648 0.031648 Si\n0.320369 0.169109 0.848740 Si\n0.442824 0.533909 0.652332 O\n0.674052 0.992590 0.936383 O\n0.283909 0.692824 0.152332 O\n0.121919 0.621919 0.243839 O\n0.307176 0.716091 0.847668 O\n0.075948 0.257410 0.563617 O\n0.540492 0.692824 0.408915 O\n0.418264 0.918264 0.500000 O\n0.628081 0.371919 0.000000 O\n0.028492 0.799827 0.228664 O\n0.832599 0.832599 0.000000 O\n0.571163 0.799827 0.771336 O\n0.200173 0.428837 0.228664 O\n0.273911 0.106861 0.832951 O\n0.190960 0.523911 0.667049 O\n0.628081 0.628081 0.256161 O\n0.442824 0.790492 0.908915 O\n0.917401 0.417401 0.500000 O\n0.178837 0.450173 0.728664 O\n0.209508 0.118423 0.652332 O\n0.307176 0.459509 0.591085 O\n0.200173 0.971508 0.771336 O\n0.121919 0.878081 0.500000 O\n0.881577 0.533909 0.091085 O\n0.487669 0.306207 0.563617 O\n0.868423 0.716091 0.408915 O\n0.262331 0.325948 0.318538 O\n0.167401 0.167401 0.000000 O\n0.378081 0.878081 0.756161 O\n0.856861 0.523911 0.332951 O\n0.693793 0.257410 0.181462 O\n0.549827 0.278492 0.728664 O\n0.549827 0.821163 0.271336 O\n0.075948 0.512331 0.818538 O\n0.893139 0.726089 0.167049 O\n0.582599 0.082599 0.500000 O\n0.868423 0.459509 0.152332 O\n0.331736 0.331736 0.000000 O\n0.007410 0.943793 0.681462 O\n0.487669 0.924052 0.181462 O\n0.273911 0.440960 0.167049 O\n0.056207 0.737669 0.063617 O\n0.693793 0.512331 0.436383 O\n0.262331 0.943793 0.936383 O\n0.056207 0.992590 0.318538 O\n0.371919 0.371919 0.743839 O\n0.209508 0.557176 0.091085 O\n0.742590 0.306207 0.818538 O\n0.674052 0.737669 0.681462 O\n0.742590 0.924052 0.436383 O\n0.371919 0.628081 0.000000 O\n0.466091 0.118423 0.908915 O\n0.476089 0.143139 0.667049 O\n0.721508 0.450173 0.271336 O\n0.559040 0.726089 0.832951 O\n0.081736 0.581736 0.500000 O\n0.283909 0.131577 0.591085 O\n0.007410 0.325948 0.063617 O\n0.378081 0.621919 0.500000 O\n0.476089 0.809040 0.332951 O\n0.540492 0.131577 0.847668 O\n0.466091 0.557176 0.347668 O\n0.881577 0.790492 0.347668 O\n0.668264 0.668264 0.000000 O\n",
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