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{
"id": "mp-1204043",
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"structure_string": "Co4 H72 C4 N24 Cl4 O12\n1.0\n10.161826 0.000000 0.000000\n0.000000 10.161826 0.000000\n0.000000 0.000000 10.161826\nCo H C N Cl O\n4 72 4 24 4 12\ndirect\n0.990755 0.990755 0.990755 Co\n0.009245 0.490755 0.509245 Co\n0.490755 0.509245 0.009245 Co\n0.509245 0.009245 0.490755 Co\n0.548182 0.952633 0.730057 H\n0.269943 0.048182 0.547367 H\n0.452633 0.769943 0.451818 H\n0.048182 0.547367 0.269943 H\n0.769943 0.451818 0.452633 H\n0.952633 0.730057 0.548182 H\n0.451818 0.452633 0.769943 H\n0.730057 0.548182 0.952633 H\n0.547367 0.269943 0.048182 H\n0.951818 0.047367 0.230057 H\n0.230057 0.951818 0.047367 H\n0.047367 0.230057 0.951818 H\n0.115606 0.714496 0.532708 H\n0.467292 0.615606 0.785504 H\n0.214496 0.967292 0.884394 H\n0.615606 0.785504 0.467292 H\n0.967292 0.884394 0.214496 H\n0.714496 0.532708 0.115606 H\n0.884394 0.214496 0.967292 H\n0.532708 0.115606 0.714496 H\n0.785504 0.467292 0.615606 H\n0.384394 0.285504 0.032708 H\n0.032708 0.384394 0.285504 H\n0.285504 0.032708 0.384394 H\n0.523282 0.787459 0.601869 H\n0.398131 0.023282 0.712541 H\n0.287459 0.898131 0.476718 H\n0.023282 0.712541 0.398131 H\n0.898131 0.476718 0.287459 H\n0.787459 0.601869 0.523282 H\n0.476718 0.287459 0.898131 H\n0.601869 0.523282 0.787459 H\n0.712541 0.398131 0.023282 H\n0.976718 0.212541 0.101869 H\n0.101869 0.976718 0.212541 H\n0.212541 0.101869 0.976718 H\n0.080824 0.782110 0.896645 H\n0.103355 0.580824 0.717890 H\n0.282110 0.603355 0.919176 H\n0.580824 0.717890 0.103355 H\n0.603355 0.919176 0.282110 H\n0.782110 0.896645 0.080824 H\n0.919176 0.282110 0.603355 H\n0.896645 0.080824 0.782110 H\n0.717890 0.103355 0.580824 H\n0.419176 0.217890 0.396645 H\n0.396645 0.419176 0.217890 H\n0.217890 0.396645 0.419176 H\n0.929815 0.749384 0.947104 H\n0.052896 0.429815 0.750616 H\n0.249384 0.552896 0.070185 H\n0.429815 0.750616 0.052896 H\n0.552896 0.070185 0.249384 H\n0.749384 0.947104 0.929815 H\n0.070185 0.249384 0.552896 H\n0.947104 0.929815 0.749384 H\n0.750616 0.052896 0.429815 H\n0.570185 0.250616 0.447104 H\n0.447104 0.570185 0.250616 H\n0.250616 0.447104 0.570185 H\n0.943254 0.555642 0.740827 H\n0.259173 0.443254 0.944358 H\n0.055642 0.759173 0.056746 H\n0.443254 0.944358 0.259173 H\n0.759173 0.056746 0.055642 H\n0.555642 0.740827 0.943254 H\n0.056746 0.055642 0.759173 H\n0.740827 0.943254 0.555642 H\n0.944358 0.259173 0.443254 H\n0.556746 0.444358 0.240827 H\n0.240827 0.556746 0.444358 H\n0.444358 0.240827 0.556746 H\n0.752954 0.752954 0.752954 C\n0.247046 0.252954 0.747046 C\n0.252954 0.747046 0.247046 C\n0.747046 0.247046 0.252954 C\n0.527007 0.815971 0.505162 N\n0.494838 0.027007 0.684029 N\n0.315971 0.994838 0.472993 N\n0.027007 0.684029 0.494838 N\n0.994838 0.472993 0.315971 N\n0.815971 0.505162 0.527007 N\n0.472993 0.315971 0.994838 N\n0.505162 0.527007 0.815971 N\n0.684029 0.494838 0.027007 N\n0.972993 0.184029 0.005162 N\n0.005162 0.972993 0.184029 N\n0.184029 0.005162 0.972993 N\n0.014493 0.799354 0.971541 N\n0.028459 0.514493 0.700646 N\n0.299354 0.528459 0.985507 N\n0.514493 0.700646 0.028459 N\n0.528459 0.985507 0.299354 N\n0.799354 0.971541 0.014493 N\n0.985507 0.299354 0.528459 N\n0.971541 0.014493 0.799354 N\n0.700646 0.028459 0.514493 N\n0.485507 0.200646 0.471541 N\n0.471541 0.485507 0.200646 N\n0.200646 0.471541 0.485507 N\n0.259498 0.759498 0.740502 Cl\n0.759498 0.740502 0.259498 Cl\n0.740502 0.259498 0.759498 Cl\n0.240502 0.240502 0.240502 Cl\n0.798094 0.648453 0.812832 O\n0.187168 0.298094 0.851547 O\n0.148453 0.687168 0.201906 O\n0.298094 0.851547 0.187168 O\n0.687168 0.201906 0.148453 O\n0.648453 0.812832 0.798094 O\n0.201906 0.148453 0.687168 O\n0.812832 0.798094 0.648453 O\n0.851547 0.187168 0.298094 O\n0.701906 0.351547 0.312832 O\n0.312832 0.701906 0.351547 O\n0.351547 0.312832 0.701906 O\n",
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"elements": [
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"H",
"C",
"N",
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],
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"density": 1.6241031380206952,
"density_atomic": 0.11435785040399818,
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"formula_full": "Co4 H72 C4 N24 Cl4 O12",
"formula_reduced": "CoH18CN6ClO3",
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"energy": -664.4286154600001,
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},
{
"id": "mp-1014264",
"created_at": "2022-09-04T14:42:24.920003Z",
"structure_string": "Cr1 N2\n1.0\n0.000000 2.358416 2.358416\n2.358416 0.000000 2.358416\n2.358416 2.358416 0.000000\nCr N\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
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"elements": [
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"density": 5.064066739090914,
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"formula_full": "Cr1 N2",
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"updated_at": "2021-11-28T01:35:45.353000Z",
"spacegroup": 225
},
{
"id": "mp-1174124",
"created_at": "2022-09-04T14:47:59.799242Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n4.895829 -0.044491 -1.545414\n-0.833119 4.897020 -2.871495\n-0.099912 0.045402 5.848608\nLi Mn Co O\n5 1 2 8\ndirect\n0.496882 0.243047 0.501158 Li\n0.503124 0.249768 0.998467 Li\n0.496876 0.750232 0.001533 Li\n0.503118 0.756953 0.498842 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.219600 0.389757 0.729230 O\n0.241214 0.354368 0.232924 O\n0.229814 0.861926 0.226754 O\n0.214887 0.864996 0.755955 O\n0.785113 0.135004 0.244045 O\n0.770186 0.138074 0.773246 O\n0.758786 0.645632 0.767076 O\n0.780400 0.610243 0.270770 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11434184628603565,
"volume": 139.93127205568,
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"formula_full": "Li5 Mn1 Co2 O8",
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},
{
"id": "mp-1390220",
"created_at": "2022-09-04T14:47:07.436717Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n5.134143 0.000000 0.000000\n-0.027456 5.737562 0.000000\n-1.828685 -2.872633 4.750283\nLi Mn Co O\n5 1 2 8\ndirect\n0.503118 0.243047 0.498842 Li\n0.496876 0.249768 0.001533 Li\n0.503124 0.750232 0.998467 Li\n0.496882 0.756953 0.501158 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.780400 0.389757 0.270770 O\n0.758786 0.354368 0.767076 O\n0.770186 0.861926 0.773246 O\n0.785113 0.864996 0.244045 O\n0.214887 0.135004 0.755955 O\n0.229814 0.138074 0.226754 O\n0.241214 0.645632 0.232924 O\n0.219600 0.610243 0.729230 O\n",
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],
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"density_atomic": 0.11434183210186295,
"volume": 139.93128941423805,
"volume_molar": 5.266787009880247,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
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"energy": -58.64205617,
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"spacegroup": 2
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{
"id": "mp-768843",
"created_at": "2022-09-04T14:44:08.045535Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.028430 0.000000 0.000000\n-0.853747 9.715054 0.000000\n-2.465605 -1.851896 12.890198\nLi Mn Cr O\n24 5 7 36\ndirect\n0.170538 0.000328 0.833442 Li\n0.049692 0.000601 0.613218 Li\n0.000469 0.750450 0.250354 Li\n0.335400 0.749348 0.916464 Li\n0.045430 0.498493 0.112250 Li\n0.383933 0.500519 0.779874 Li\n0.162046 0.500881 0.332913 Li\n0.501024 0.499146 0.000059 Li\n0.283018 0.499851 0.554339 Li\n0.333474 0.250203 0.416313 Li\n0.498521 0.999228 0.500456 Li\n0.288290 0.000737 0.053903 Li\n0.616317 0.000050 0.720470 Li\n0.383898 0.999797 0.279272 Li\n0.713619 0.999713 0.946800 Li\n0.664742 0.750394 0.584168 Li\n0.719691 0.498886 0.445016 Li\n0.835052 0.499199 0.667958 Li\n0.620447 0.499966 0.220552 Li\n0.946268 0.501177 0.887394 Li\n0.666749 0.249813 0.083244 Li\n0.832278 0.000605 0.165806 Li\n0.999400 0.249783 0.748577 Li\n0.948789 0.999770 0.386148 Li\n0.112519 0.751561 0.472182 Mn\n0.554199 0.249204 0.861071 Mn\n0.773317 0.747325 0.805427 Mn\n0.779055 0.250409 0.305994 Mn\n0.890003 0.250307 0.527799 Mn\n0.105630 0.248471 0.970208 Cr\n0.216781 0.750048 0.694567 Cr\n0.227891 0.251522 0.195904 Cr\n0.443210 0.250061 0.636875 Cr\n0.443241 0.750866 0.141198 Cr\n0.560592 0.750624 0.364269 Cr\n0.893528 0.749517 0.026160 Cr\n0.997295 0.861235 0.928917 O\n0.065227 0.635403 0.786256 O\n0.003623 0.361485 0.428853 O\n0.137867 0.363271 0.642346 O\n0.264278 0.362679 0.883452 O\n0.334564 0.863364 0.593654 O\n0.068699 0.136939 0.283784 O\n0.189746 0.139097 0.525038 O\n0.407799 0.134287 0.950894 O\n0.154325 0.863067 0.143233 O\n0.258220 0.865163 0.381816 O\n0.477705 0.861001 0.808217 O\n0.333222 0.137883 0.737837 O\n0.180412 0.637721 0.023572 O\n0.402327 0.636731 0.450669 O\n0.524179 0.637984 0.689789 O\n0.338649 0.638404 0.238154 O\n0.659701 0.636614 0.902048 O\n0.328343 0.362389 0.096479 O\n0.663164 0.360945 0.761663 O\n0.478677 0.361800 0.309998 O\n0.598166 0.363501 0.549074 O\n0.804323 0.362203 0.975312 O\n0.666304 0.862558 0.264743 O\n0.528378 0.138266 0.191631 O\n0.740640 0.135102 0.617213 O\n0.856270 0.138532 0.857420 O\n0.600207 0.864429 0.048375 O\n0.810405 0.861290 0.475774 O\n0.931886 0.863328 0.715696 O\n0.665335 0.138641 0.404663 O\n0.732498 0.636604 0.116741 O\n0.862751 0.637320 0.357636 O\n0.004042 0.638952 0.571931 O\n0.926162 0.365334 0.215898 O\n0.005565 0.137622 0.070578 O\n",
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"volume": 629.7051078103449,
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"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
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{
"id": "mp-865095",
"created_at": "2022-09-04T14:39:13.532060Z",
"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n0.000000 4.285644 4.285644\n4.285644 0.000000 4.285644\n4.285644 4.285644 0.000000\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.180658 0.180658 0.458027 H\n0.180658 0.458027 0.180658 H\n0.458027 0.180658 0.180658 H\n0.180658 0.180658 0.180658 H\n0.819342 0.819342 0.819342 H\n0.541973 0.819342 0.819342 H\n0.819342 0.541973 0.819342 H\n0.819342 0.819342 0.541973 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.775253 0.224747 0.775253 F\n0.224747 0.775253 0.775253 F\n0.775253 0.775253 0.224747 F\n0.224747 0.224747 0.775253 F\n0.775253 0.224747 0.224747 F\n0.224747 0.775253 0.224747 F\n",
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"formula_full": "Na1 Ga1 H8 N2 F6",
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{
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"created_at": "2022-09-04T14:41:16.538640Z",
"structure_string": "Li6 Co2 Ni4 O12\n1.0\n-2.464722 -4.275682 0.000027\n-2.550608 4.318495 0.197892\n0.387907 -0.223545 -9.760820\nLi Co Ni O\n6 2 4 12\ndirect\n0.971159 0.154764 0.746981 Li\n0.638186 0.500073 0.750083 Li\n0.316578 0.845315 0.752974 Li\n0.683627 0.154775 0.246956 Li\n0.361875 0.500048 0.250070 Li\n0.028725 0.845325 0.252949 Li\n0.500096 0.000060 0.499984 Co\n0.999963 0.000060 0.999984 Co\n0.836224 0.665108 0.500033 Ni\n0.328906 0.665110 0.000035 Ni\n0.671090 0.334837 0.999962 Ni\n0.163728 0.334840 0.499963 Ni\n0.994614 0.666585 0.889438 O\n0.687864 0.692549 0.106268 O\n0.827322 0.333542 0.610700 O\n0.504680 0.692526 0.606263 O\n0.496437 0.308066 0.393693 O\n0.818665 0.990061 0.392292 O\n0.171961 0.666571 0.389445 O\n0.311606 0.308051 0.893689 O\n0.671413 0.990059 0.892284 O\n0.006224 0.333531 0.110707 O\n0.328510 0.009166 0.107595 O\n0.180645 0.009175 0.607589 O\n",
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"formula_full": "Li6 Co2 Ni4 O12",
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{
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{
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"structure_string": "Li32 Mn5 Cr11 O48\n1.0\n4.336601 2.520761 0.000000\n-4.336601 2.520761 0.000000\n0.000000 1.317927 38.407526\nLi Mn Cr O\n32 5 11 48\ndirect\n0.912965 0.718313 0.062424 Li\n0.999125 0.124404 0.812581 Li\n0.937875 0.062125 0.000000 Li\n0.875596 0.000875 0.187419 Li\n0.808670 0.938081 0.375060 Li\n0.749013 0.874429 0.562470 Li\n0.688317 0.813707 0.750025 Li\n0.965643 0.413160 0.937420 Li\n0.628280 0.747953 0.937523 Li\n0.834031 0.279906 0.312674 Li\n0.720094 0.165969 0.687326 Li\n0.561262 0.690219 0.125006 Li\n0.500504 0.625545 0.312634 Li\n0.586840 0.034357 0.062580 Li\n0.469872 0.912521 0.437383 Li\n0.780319 0.585525 0.437628 Li\n0.664229 0.466569 0.812363 Li\n0.336066 0.783166 0.812660 Li\n0.216834 0.663934 0.187340 Li\n0.533431 0.335771 0.187637 Li\n0.414475 0.219681 0.562372 Li\n0.437514 0.562486 0.500000 Li\n0.281687 0.087035 0.937576 Li\n0.166773 0.969258 0.312478 Li\n0.374455 0.499496 0.687366 Li\n0.030742 0.833227 0.687522 Li\n0.309781 0.438738 0.874994 Li\n0.252047 0.371720 0.062477 Li\n0.186293 0.311683 0.249975 Li\n0.125571 0.250987 0.437530 Li\n0.061919 0.191330 0.624940 Li\n0.087479 0.530128 0.562617 Li\n0.980453 0.769431 0.874909 Mn\n0.730547 0.520774 0.624860 Mn\n0.604438 0.395562 0.000000 Mn\n0.479226 0.269453 0.375140 Mn\n0.230569 0.019547 0.125091 Mn\n0.858357 0.652541 0.249937 Cr\n0.892575 0.357662 0.125048 Cr\n0.767018 0.232982 0.500000 Cr\n0.642338 0.107425 0.874952 Cr\n0.515782 0.972742 0.250247 Cr\n0.394222 0.859745 0.624975 Cr\n0.270548 0.729452 0.000000 Cr\n0.347459 0.141643 0.750063 Cr\n0.108597 0.891403 0.500000 Cr\n0.140255 0.605778 0.375025 Cr\n0.027258 0.484218 0.749753 Cr\n0.911470 0.676117 0.152980 O\n0.942894 0.712882 0.971927 O\n0.929595 0.054299 0.096750 O\n0.805100 0.929566 0.471542 O\n0.945701 0.070405 0.903250 O\n0.826999 0.941456 0.279007 O\n0.692138 0.817908 0.653318 O\n0.678852 0.803906 0.846623 O\n0.549265 0.685381 0.221230 O\n0.929757 0.411371 0.028067 O\n0.572644 0.696594 0.028707 O\n0.799190 0.282619 0.403337 O\n0.680064 0.160967 0.777741 O\n0.968711 0.453448 0.846442 O\n0.839033 0.319936 0.222259 O\n0.717381 0.200810 0.596663 O\n0.782126 0.543332 0.528291 O\n0.820477 0.586160 0.347188 O\n0.694709 0.461615 0.722153 O\n0.546552 0.031289 0.153558 O\n0.418604 0.906738 0.528368 O\n0.588629 0.070243 0.971933 O\n0.468283 0.951992 0.346664 O\n0.331809 0.808420 0.721668 O\n0.661643 0.426133 0.902803 O\n0.538385 0.305291 0.277847 O\n0.413840 0.179523 0.652812 O\n0.573867 0.338357 0.097197 O\n0.456668 0.217874 0.471709 O\n0.296386 0.780954 0.903446 O\n0.191580 0.668191 0.278332 O\n0.219046 0.703614 0.096554 O\n0.287118 0.057106 0.028073 O\n0.166156 0.926514 0.402990 O\n0.043881 0.817382 0.778308 O\n0.323883 0.088530 0.847020 O\n0.182618 0.956119 0.221692 O\n0.430184 0.552532 0.596344 O\n0.073486 0.833844 0.597010 O\n0.447468 0.569816 0.403656 O\n0.314619 0.450735 0.778770 O\n0.303406 0.427356 0.971293 O\n0.182092 0.307862 0.346682 O\n0.058544 0.173001 0.720993 O\n0.196094 0.321148 0.153377 O\n0.070434 0.194900 0.528458 O\n0.048008 0.531717 0.653336 O\n0.093262 0.581396 0.471632 O\n",
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}