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{
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"structure_string": "Ca4 H48 C8 N28 Cl4 O24\n1.0\n8.612129 0.000000 0.000000\n0.000000 11.636859 0.000000\n-6.925815 0.000000 12.717268\nCa H C N Cl O\n4 48 8 28 4 24\ndirect\n0.869973 0.144367 0.953932 Ca\n0.869973 0.355633 0.453932 Ca\n0.130027 0.855633 0.046068 Ca\n0.130027 0.644367 0.546068 Ca\n0.900141 0.664121 0.065586 H\n0.900141 0.835879 0.565586 H\n0.099859 0.335879 0.934414 H\n0.099859 0.164121 0.434414 H\n0.883689 0.650784 0.947400 H\n0.883689 0.849216 0.447400 H\n0.116311 0.349216 0.052600 H\n0.116311 0.150784 0.552600 H\n0.601665 0.711641 0.930435 H\n0.601665 0.788359 0.430435 H\n0.398335 0.288359 0.069565 H\n0.398335 0.211641 0.569565 H\n0.514599 0.007430 0.886455 H\n0.514599 0.492570 0.386455 H\n0.485401 0.992570 0.113545 H\n0.485401 0.507430 0.613545 H\n0.427511 0.868069 0.861381 H\n0.427511 0.631931 0.361381 H\n0.572489 0.131931 0.138619 H\n0.572489 0.368069 0.638619 H\n0.788728 0.390816 0.017387 H\n0.788728 0.109184 0.517387 H\n0.211272 0.609184 0.982613 H\n0.211272 0.890816 0.482613 H\n0.793462 0.408413 0.905276 H\n0.793462 0.091587 0.405276 H\n0.206538 0.591587 0.094724 H\n0.206538 0.908413 0.594724 H\n0.494861 0.431189 0.875736 H\n0.494861 0.068811 0.375736 H\n0.505139 0.568811 0.124264 H\n0.505139 0.931189 0.624264 H\n0.229499 0.184824 0.771253 H\n0.229499 0.315176 0.271253 H\n0.770501 0.815176 0.228747 H\n0.770501 0.684824 0.728747 H\n0.232548 0.334016 0.773731 H\n0.232548 0.165984 0.273731 H\n0.767452 0.665984 0.226269 H\n0.767452 0.834016 0.726269 H\n0.872820 0.209001 0.162391 H\n0.872820 0.290999 0.662391 H\n0.127180 0.790999 0.837609 H\n0.127180 0.709001 0.337609 H\n0.920416 0.079555 0.174363 H\n0.920416 0.420445 0.674363 H\n0.079584 0.920445 0.825637 H\n0.079584 0.579555 0.325637 H\n0.698192 0.877653 0.946615 C\n0.698192 0.622347 0.446615 C\n0.301808 0.122347 0.053385 C\n0.301808 0.377653 0.553385 C\n0.474095 0.254060 0.858079 C\n0.474095 0.245940 0.358079 C\n0.525905 0.745940 0.141921 C\n0.525905 0.754060 0.641921 C\n0.879199 0.709337 0.999578 N\n0.879199 0.790663 0.499578 N\n0.120801 0.290663 0.000422 N\n0.120801 0.209337 0.500422 N\n0.711876 0.761244 0.953203 N\n0.711876 0.738756 0.453203 N\n0.288124 0.238756 0.046797 N\n0.288124 0.261244 0.546797 N\n0.747412 0.355454 0.944179 N\n0.747412 0.144546 0.444179 N\n0.252588 0.644546 0.055821 N\n0.252588 0.855454 0.555821 N\n0.561669 0.355433 0.887804 N\n0.561669 0.144567 0.387804 N\n0.438331 0.644567 0.112196 N\n0.438331 0.855433 0.612196 N\n0.533070 0.920680 0.899759 N\n0.533070 0.579320 0.399759 N\n0.466930 0.079320 0.100241 N\n0.466930 0.420680 0.600241 N\n0.294943 0.258988 0.806809 N\n0.294943 0.241012 0.306809 N\n0.705057 0.741012 0.193191 N\n0.705057 0.758988 0.693191 N\n0.716633 0.113725 0.722186 N\n0.716633 0.386275 0.222186 N\n0.283367 0.886275 0.277814 N\n0.283367 0.613725 0.777814 N\n0.927924 0.977747 0.324417 Cl\n0.927924 0.522253 0.824417 Cl\n0.072076 0.022253 0.675583 Cl\n0.072076 0.477747 0.175583 Cl\n0.835827 0.940700 0.983851 O\n0.835827 0.559300 0.483851 O\n0.164173 0.059300 0.016149 O\n0.164173 0.440700 0.516149 O\n0.556925 0.159459 0.879289 O\n0.556925 0.340541 0.379289 O\n0.443075 0.840541 0.120711 O\n0.443075 0.659459 0.620711 O\n0.764565 0.030345 0.786165 O\n0.764565 0.469655 0.286165 O\n0.235435 0.969655 0.213835 O\n0.235435 0.530345 0.713835 O\n0.777772 0.213732 0.757481 O\n0.777772 0.286268 0.257481 O\n0.222228 0.786268 0.242519 O\n0.222228 0.713732 0.742519 O\n0.609212 0.098739 0.626080 O\n0.609212 0.401261 0.126080 O\n0.390788 0.901261 0.373920 O\n0.390788 0.598739 0.873920 O\n0.909871 0.147426 0.131073 O\n0.909871 0.352574 0.631073 O\n0.090129 0.852574 0.868927 O\n0.090129 0.647426 0.368927 O\n",
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],
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"density": 1.593131375640864,
"density_atomic": 0.09101602556324019,
"volume": 1274.5008286414388,
"volume_molar": 6.616571886909814,
"formula_full": "Ca4 H48 C8 N28 Cl4 O24",
"formula_reduced": "CaH12C2N7ClO6",
"formula_anonymous": "ABC2D6E7F12",
"energy": -710.19768228,
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"updated_at": "2021-11-28T01:36:02.126000Z",
"spacegroup": 14
},
{
"id": "mp-849542",
"created_at": "2022-09-04T14:43:18.942413Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.397578 0.000000 0.000000\n-2.067432 7.177821 0.000000\n-1.801904 -3.253313 9.587879\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.475934 0.051790 0.873902 Li\n0.974701 0.540736 0.372487 Li\n0.025299 0.459264 0.627513 Li\n0.524066 0.948210 0.126098 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.473514 0.605332 0.841050 P\n0.024882 0.886411 0.657497 P\n0.975118 0.113589 0.342503 P\n0.526486 0.394668 0.158950 P\n0.612802 0.327511 0.678337 H\n0.117587 0.845383 0.179086 H\n0.882413 0.154617 0.820914 H\n0.387198 0.672489 0.321663 H\n0.867577 0.187414 0.917012 O\n0.367848 0.712995 0.417765 O\n0.647716 0.477101 0.860370 O\n0.309147 0.998008 0.646698 O\n0.171417 0.000443 0.371762 O\n0.815363 0.488836 0.145655 O\n0.422890 0.613561 0.691437 O\n0.607401 0.820446 0.947269 O\n0.925586 0.109276 0.189257 O\n0.082316 0.325761 0.443032 O\n0.917684 0.674239 0.556968 O\n0.074414 0.890724 0.810743 O\n0.392599 0.179554 0.052731 O\n0.577110 0.386439 0.308563 O\n0.184637 0.511164 0.854345 O\n0.828583 0.999557 0.628238 O\n0.690853 0.001992 0.353302 O\n0.352284 0.522899 0.139630 O\n0.632152 0.287005 0.582235 O\n0.132423 0.812586 0.082988 O\n",
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"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0730418379636646,
"density_atomic": 0.09691442099913736,
"volume": 371.4617456190595,
"volume_molar": 6.213874775203584,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.65289725,
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"updated_at": "2021-11-28T01:36:06.635000Z",
"spacegroup": 2
},
{
"id": "mp-1207539",
"created_at": "2022-09-04T14:43:12.467458Z",
"structure_string": "Zn4 P6 H20 C2 N6 O24\n1.0\n5.242386 0.000000 -0.015841\n0.000000 7.935015 0.000000\n-0.015886 0.000000 16.679837\nZn P H C N O\n4 6 20 2 6 24\ndirect\n0.303800 0.002757 0.079124 Zn\n0.696200 0.502757 0.920876 Zn\n0.299141 0.224899 0.414534 Zn\n0.700859 0.724899 0.585466 Zn\n0.204709 0.601311 0.499249 P\n0.795291 0.101311 0.500751 P\n0.046174 0.121758 0.246426 P\n0.953826 0.621758 0.753574 P\n0.196274 0.618953 0.010797 P\n0.803725 0.118953 0.989203 P\n0.144349 0.031997 0.830445 H\n0.855651 0.531997 0.169555 H\n0.782493 0.034399 0.338560 H\n0.217507 0.534399 0.661440 H\n0.180657 0.345036 0.041130 H\n0.819343 0.845036 0.958870 H\n0.317835 0.768320 0.230197 H\n0.682165 0.268320 0.769803 H\n0.898215 0.464969 0.306844 H\n0.101785 0.964969 0.693156 H\n0.597451 0.650077 0.136897 H\n0.402549 0.150077 0.863103 H\n0.333848 0.707554 0.329246 H\n0.666152 0.207554 0.670754 H\n0.174260 0.875894 0.461584 H\n0.825740 0.375894 0.538416 H\n0.773024 0.180851 0.148978 H\n0.226976 0.680851 0.851022 H\n0.332748 0.035642 0.626687 H\n0.667252 0.535642 0.373313 H\n0.383860 0.112595 0.742366 C\n0.616140 0.612595 0.257634 C\n0.392149 0.687946 0.271696 N\n0.607851 0.187946 0.728304 N\n0.253951 0.041025 0.682234 N\n0.746049 0.541025 0.317766 N\n0.288593 0.112153 0.816921 N\n0.711407 0.612153 0.183079 N\n0.314179 0.460085 0.448283 O\n0.685821 0.960085 0.551717 O\n0.223983 0.456678 0.065961 O\n0.776017 0.956678 0.934039 O\n0.646995 0.130968 0.421318 O\n0.353005 0.630968 0.578682 O\n0.081233 0.072334 0.480667 O\n0.918767 0.572334 0.519333 O\n0.223265 0.019757 0.193068 O\n0.776735 0.519757 0.806932 O\n0.654180 0.091122 0.068141 O\n0.345820 0.591122 0.931859 O\n0.304860 0.759118 0.063521 O\n0.695140 0.259118 0.936479 O\n0.235285 0.762148 0.442776 O\n0.764715 0.262148 0.557224 O\n0.118466 0.485605 0.707103 O\n0.881534 0.985605 0.292897 O\n0.088823 0.149903 0.010602 O\n0.911177 0.649903 0.989398 O\n0.173888 0.243695 0.304658 O\n0.826112 0.743695 0.695342 O\n0.861066 0.238251 0.195355 O\n0.138934 0.738251 0.804645 O\n",
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"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
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"spacegroup": 4
},
{
"id": "mp-693682",
"created_at": "2022-09-04T14:43:17.448671Z",
"structure_string": "Na25 Zr11 Sc5 Si12 P12 O96\n1.0\n-9.119735 0.000000 0.000000\n-4.508828 -7.933961 0.000000\n-4.472942 -2.388113 30.758348\nNa Zr Sc Si P O\n25 11 5 12 12 96\ndirect\n0.302226 0.179827 0.076901 Na\n0.609355 0.162728 0.123207 Na\n0.580640 0.794167 0.187932 Na\n0.543615 0.719101 0.461175 Na\n0.826164 0.395117 0.370665 Na\n0.995880 0.499463 0.004725 Na\n0.963829 0.806305 0.047693 Na\n0.921458 0.705769 0.316015 Na\n0.943839 0.087757 0.170864 Na\n0.819154 0.039464 0.442278 Na\n0.792987 0.968401 0.711510 Na\n0.077865 0.644991 0.621879 Na\n0.271621 0.711160 0.248239 Na\n0.203663 0.054484 0.296293 Na\n0.181113 0.953540 0.565626 Na\n0.189646 0.336491 0.422256 Na\n0.070418 0.288266 0.692411 Na\n0.058081 0.170022 0.951872 Na\n0.329384 0.894217 0.875164 Na\n0.456451 0.271863 0.539804 Na\n0.432178 0.202547 0.815984 Na\n0.440563 0.587226 0.671990 Na\n0.329074 0.547427 0.941214 Na\n0.706137 0.521514 0.790287 Na\n0.680795 0.840141 0.922892 Na\n0.298127 0.774811 0.138232 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