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{
"id": "mp-21074",
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"structure_string": "Cr4 Hg2 O8\n1.0\n0.000000 4.425608 4.425608\n4.425608 0.000000 4.425608\n4.425608 4.425608 0.000000\nCr Hg O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.395800 0.395800 0.395800 O\n0.437400 0.854200 0.854200 O\n0.854200 0.854200 0.437400 O\n0.854200 0.437400 0.854200 O\n0.395800 0.395800 0.812600 O\n0.395800 0.812600 0.395800 O\n0.854200 0.854200 0.854200 O\n0.812600 0.395800 0.395800 O\n",
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{
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"created_at": "2022-09-04T14:41:29.258200Z",
"structure_string": "Y4 Mn2 Co2 O12\n1.0\n5.300788 -0.000088 0.016195\n-0.000092 5.651366 0.000266\n0.012922 0.000347 7.577786\nY Mn Co O\n4 2 2 12\ndirect\n0.979504 0.071313 0.249955 Y\n0.479506 0.428734 0.749971 Y\n0.020496 0.928687 0.750044 Y\n0.520493 0.571266 0.250029 Y\n0.000002 0.499998 0.500001 Mn\n0.500002 0.000001 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.109891 0.461070 0.256204 O\n0.609901 0.038937 0.756199 O\n0.890108 0.538930 0.743797 O\n0.390099 0.961063 0.243800 O\n0.297436 0.686656 0.553316 O\n0.797430 0.813323 0.053319 O\n0.702563 0.313344 0.446684 O\n0.202570 0.186677 0.946680 O\n0.182357 0.208371 0.558362 O\n0.682338 0.291625 0.058344 O\n0.817643 0.791629 0.441638 O\n0.317662 0.708376 0.941655 O\n",
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{
"id": "mp-775888",
"created_at": "2022-09-04T14:47:18.784188Z",
"structure_string": "Li6 V6 F24\n1.0\n7.047268 0.000000 0.000000\n-1.775090 8.175701 0.000000\n-2.799747 -1.720586 9.267289\nLi V F\n6 6 24\ndirect\n0.013388 0.005822 0.262847 Li\n0.185431 0.595671 0.355962 Li\n0.483123 0.686125 0.857224 Li\n0.516877 0.313875 0.142776 Li\n0.814569 0.404329 0.644038 Li\n0.986612 0.994178 0.737153 Li\n0.027071 0.697227 0.991368 V\n0.239997 0.298409 0.581128 V\n0.469186 0.880361 0.212219 V\n0.530814 0.119639 0.787781 V\n0.760003 0.701591 0.418872 V\n0.972929 0.302773 0.008632 V\n0.050594 0.843400 0.861652 F\n0.038741 0.710463 0.433776 F\n0.042128 0.531453 0.134670 F\n0.162080 0.872076 0.170598 F\n0.249078 0.139833 0.741139 F\n0.348300 0.488839 0.736529 F\n0.484881 0.894511 0.789288 F\n0.180601 0.097362 0.444834 F\n0.262379 0.426924 0.435386 F\n0.447938 0.742793 0.352432 F\n0.348435 0.729461 0.028454 F\n0.247382 0.304663 0.028946 F\n0.752618 0.695337 0.971054 F\n0.651565 0.270539 0.971546 F\n0.552062 0.257207 0.647568 F\n0.737621 0.573076 0.564614 F\n0.819399 0.902638 0.555166 F\n0.515119 0.105489 0.210712 F\n0.651700 0.511161 0.263471 F\n0.750922 0.860167 0.258861 F\n0.837920 0.127924 0.829402 F\n0.957872 0.468547 0.865330 F\n0.961259 0.289537 0.566224 F\n0.949406 0.156600 0.138348 F\n",
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},
{
"id": "mp-867665",
"created_at": "2022-09-04T14:40:03.867174Z",
"structure_string": "Li2 V6 O4 F12\n1.0\n10.504655 -0.000002 -0.022966\n-0.000001 4.689793 -0.000005\n-0.658826 -0.000006 5.571343\nLi V O F\n2 6 4 12\ndirect\n0.000000 0.000000 0.000001 Li\n0.500001 0.500002 0.999999 Li\n0.999999 0.499999 0.500005 V\n0.247320 0.983425 0.730882 V\n0.252682 0.483424 0.269109 V\n0.499996 0.999998 0.499998 V\n0.747321 0.516575 0.730885 V\n0.752682 0.016576 0.269125 V\n0.171731 0.685549 0.517989 O\n0.328271 0.185561 0.482010 O\n0.671727 0.814449 0.517989 O\n0.828272 0.314452 0.482012 O\n0.076002 0.196048 0.721696 F\n0.075226 0.295968 0.225575 F\n0.181384 0.786438 0.019345 F\n0.318618 0.286433 0.980652 F\n0.424774 0.795972 0.774415 F\n0.424002 0.696055 0.278307 F\n0.576000 0.303948 0.721687 F\n0.575225 0.204029 0.225580 F\n0.681380 0.713570 0.019352 F\n0.818616 0.213554 0.980657 F\n0.924773 0.704029 0.774418 F\n0.924000 0.803945 0.278314 F\n",
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"density": 3.7005748358800807,
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"formula_full": "Li2 V6 O4 F12",
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{
"id": "mp-863112",
"created_at": "2022-09-04T14:39:59.487102Z",
"structure_string": "Li4 Ti3 Fe3 Sb2 O16\n1.0\n6.005775 0.022249 -0.030049\n-2.983648 5.173382 0.002247\n-0.047456 -0.023436 9.902855\nLi Ti Fe Sb O\n4 3 3 2 16\ndirect\n0.325520 0.662759 0.899882 Li\n0.992138 0.995379 0.986732 Li\n0.004465 0.001425 0.492227 Li\n0.664719 0.333417 0.404764 Li\n0.180163 0.835189 0.213962 Ti\n0.174265 0.339050 0.217649 Ti\n0.343439 0.171523 0.719660 Ti\n0.654379 0.833172 0.211329 Fe\n0.835620 0.656013 0.710006 Fe\n0.836287 0.179728 0.710306 Fe\n0.343368 0.671287 0.491483 Sb\n0.678629 0.340878 0.986362 Sb\n0.172669 0.837912 0.597847 O\n0.040464 0.519992 0.337343 O\n0.302716 0.647803 0.105139 O\n0.012990 0.007187 0.304515 O\n0.013939 0.007111 0.801059 O\n0.172930 0.334273 0.597117 O\n0.470024 0.962970 0.343722 O\n0.471982 0.509727 0.341103 O\n0.331266 0.164708 0.101802 O\n0.681495 0.840058 0.590218 O\n0.508439 0.473726 0.846918 O\n0.508400 0.035719 0.847287 O\n0.640025 0.319792 0.605961 O\n0.840988 0.675354 0.097699 O\n0.959789 0.479927 0.848671 O\n0.838890 0.164223 0.097074 O\n",
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],
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"density_atomic": 0.09081132431662084,
"volume": 308.33158981776097,
"volume_molar": 6.631486552275498,
"formula_full": "Li4 Ti3 Fe3 Sb2 O16",
"formula_reduced": "Li4Ti3Fe3(SbO8)2",
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"spacegroup": 8
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{
"id": "mp-625477",
"created_at": "2022-09-04T14:44:16.399771Z",
"structure_string": "Eu2 H6 O6\n1.0\n3.679269 0.000000 0.000000\n0.000000 6.477129 0.000000\n0.000000 3.023097 5.770212\nEu H O\n2 6 6\ndirect\n0.750000 0.345446 0.322641 Eu\n0.250000 0.654554 0.677359 Eu\n0.750000 0.863540 0.319974 H\n0.750000 0.277661 0.854724 H\n0.750000 0.860121 0.860151 H\n0.250000 0.136460 0.680026 H\n0.250000 0.722339 0.145276 H\n0.250000 0.139879 0.139849 H\n0.750000 0.693467 0.405828 O\n0.750000 0.391975 0.912590 O\n0.750000 0.905646 0.694990 O\n0.250000 0.306533 0.594172 O\n0.250000 0.608025 0.087410 O\n0.250000 0.094354 0.305010 O\n",
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"formula_full": "Eu2 H6 O6",
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{
"id": "mp-1100737",
"created_at": "2022-09-04T14:47:09.146840Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.338449 0.000000 0.000000\n0.000000 5.184036 0.000000\n0.000000 1.956818 4.808464\nLi Mn Co O\n9 2 5 16\ndirect\n0.249971 0.500000 0.000000 Li\n0.374815 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.625185 0.500000 0.500000 Li\n0.750029 0.500000 0.000000 Li\n0.877771 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.122229 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.125928 0.000000 0.000000 Mn\n0.874072 0.000000 0.000000 Mn\n0.250468 0.000000 0.500000 Co\n0.375400 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.624600 0.000000 0.000000 Co\n0.749532 0.000000 0.500000 Co\n0.250602 0.233168 0.772002 O\n0.375954 0.224802 0.272488 O\n0.500000 0.227207 0.777877 O\n0.624046 0.224802 0.272488 O\n0.749398 0.233168 0.772002 O\n0.867505 0.211640 0.243379 O\n0.000000 0.235661 0.780831 O\n0.132495 0.211640 0.243379 O\n0.250602 0.766832 0.227998 O\n0.375954 0.775198 0.727512 O\n0.500000 0.772793 0.222123 O\n0.624046 0.775198 0.727512 O\n0.749398 0.766832 0.227998 O\n0.867505 0.788360 0.756621 O\n0.000000 0.764339 0.219169 O\n0.132495 0.788360 0.756621 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 10
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{
"id": "mp-1292609",
"created_at": "2022-09-04T14:47:26.173392Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.891847 0.148241 -0.096245\n-0.566810 9.538525 2.067924\n0.333969 -0.250130 10.163457\nLi Mn Co O\n10 4 2 16\ndirect\n0.000001 0.249999 0.124998 Li\n0.000002 0.250001 0.625003 Li\n0.999650 0.750077 0.374758 Li\n0.000353 0.749922 0.875239 Li\n0.500030 0.249841 0.374877 Li\n0.499971 0.250159 0.875118 Li\n0.506329 0.490893 0.499973 Li\n0.507106 0.490804 0.999584 Li\n0.492893 0.009190 0.250416 Li\n0.493673 0.009105 0.750027 Li\n0.991609 0.008355 0.491452 Mn\n0.990618 0.008278 0.991090 Mn\n0.009398 0.491722 0.258905 Mn\n0.008377 0.491649 0.758559 Mn\n0.499990 0.749998 0.624996 Co\n0.500011 0.750000 0.124998 Co\n0.494825 0.109724 0.054984 O\n0.494763 0.110226 0.555139 O\n0.505182 0.390275 0.195011 O\n0.505222 0.389785 0.694871 O\n0.002996 0.386097 0.425342 O\n0.003750 0.385412 0.925197 O\n0.996242 0.114582 0.324811 O\n0.997010 0.113905 0.824654 O\n0.514584 0.614051 0.305912 O\n0.516076 0.613839 0.805611 O\n0.483910 0.886165 0.444396 O\n0.485425 0.885951 0.944082 O\n0.973504 0.871038 0.174665 O\n0.975124 0.871413 0.673978 O\n0.026512 0.628964 0.075329 O\n0.024864 0.628582 0.576024 O\n",
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{
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"structure_string": "V8 O14\n1.0\n5.777931 0.091273 0.873034\n0.535062 5.849550 2.194036\n0.886142 -0.712605 7.599472\nV O\n8 14\ndirect\n0.653378 0.096514 0.288930 V\n0.346620 0.903467 0.711075 V\n0.473794 0.413933 0.837546 V\n0.526238 0.586037 0.162442 V\n0.098931 0.246606 0.259444 V\n0.901041 0.753395 0.740647 V\n0.162387 0.337168 0.606619 V\n0.837582 0.662815 0.393396 V\n0.764766 0.369087 0.336349 O\n0.235221 0.630933 0.663622 O\n0.175915 0.511584 0.333862 O\n0.824049 0.488403 0.666170 O\n0.579718 0.812002 0.267058 O\n0.420269 0.187984 0.732960 O\n0.828829 0.670799 0.973106 O\n0.171225 0.329256 0.026818 O\n0.679083 0.883760 0.566544 O\n0.320942 0.116245 0.433454 O\n0.401156 0.712836 0.922481 O\n0.598868 0.287170 0.077479 O\n0.030416 0.030698 0.725935 O\n0.969572 0.969303 0.274071 O\n",
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{
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"structure_string": "Rh4 F24\n1.0\n5.004816 0.000000 0.000000\n0.000000 8.637162 0.000000\n0.000000 0.000000 9.452026\nRh F\n4 24\ndirect\n0.919282 0.750000 0.629100 Rh\n0.080718 0.250000 0.370900 Rh\n0.419282 0.250000 0.870900 Rh\n0.580718 0.750000 0.129100 Rh\n0.222859 0.750000 0.513221 F\n0.777141 0.250000 0.486779 F\n0.722859 0.250000 0.986779 F\n0.277141 0.750000 0.013221 F\n0.614793 0.750000 0.745489 F\n0.385207 0.250000 0.254511 F\n0.114793 0.250000 0.754511 F\n0.885207 0.750000 0.245489 F\n0.762426 0.596769 0.515778 F\n0.237574 0.403231 0.484222 F\n0.262426 0.403231 0.984222 F\n0.237574 0.096769 0.484222 F\n0.737574 0.596769 0.015778 F\n0.762426 0.903231 0.515778 F\n0.737574 0.903231 0.015778 F\n0.262426 0.096769 0.984222 F\n0.073674 0.596715 0.743338 F\n0.926326 0.403285 0.256662 F\n0.573674 0.403285 0.756662 F\n0.926326 0.096715 0.256662 F\n0.426326 0.596715 0.243338 F\n0.073674 0.903285 0.743338 F\n0.426326 0.903285 0.243338 F\n0.573674 0.096715 0.756662 F\n",
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"elements": [
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],
"chemical_system": "F-Rh",
"density": 3.525951883181079,
"density_atomic": 0.06852892874800125,
"volume": 408.5865708329297,
"volume_molar": 8.787735150720048,
"formula_full": "Rh4 F24",
"formula_reduced": "RhF6",
"formula_anonymous": "AB6",
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"updated_at": "2021-11-28T01:35:13.806000Z",
"spacegroup": 62
},
{
"id": "mp-768565",
"created_at": "2022-09-04T14:44:26.606112Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n9.132868 0.080072 0.025414\n0.032458 8.372267 0.047689\n3.785332 4.214376 6.283445\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.141641 0.733369 0.195313 Li\n0.144168 0.340506 0.929795 Li\n0.589579 0.788916 0.678481 Li\n0.861835 0.675896 0.058470 Li\n0.901028 0.943046 0.358714 Li\n0.870923 0.252551 0.810822 Li\n0.561073 0.858505 0.292016 Mn\n0.438016 0.145725 0.696595 Mn\n0.041715 0.341307 0.313880 V\n0.963324 0.650732 0.692715 V\n0.251026 0.052059 0.205792 P\n0.254089 0.453851 0.500248 P\n0.236122 0.746770 0.807872 P\n0.757650 0.257035 0.197279 P\n0.753040 0.534528 0.509997 P\n0.749361 0.961642 0.775345 P\n0.106451 0.851746 0.359816 O\n0.260385 0.146291 0.990005 O\n0.174616 0.178251 0.298643 O\n0.181408 0.476668 0.354744 O\n0.103677 0.454608 0.693324 O\n0.095971 0.786004 0.747328 O\n0.416436 0.035245 0.197579 O\n0.278658 0.249815 0.607880 O\n0.413145 0.614489 0.370154 O\n0.170696 0.527729 0.000502 O\n0.251485 0.871689 0.888956 O\n0.408628 0.774402 0.629439 O\n0.589955 0.200150 0.397509 O\n0.757604 0.132388 0.112743 O\n0.813326 0.475623 0.017647 O\n0.589275 0.384323 0.620281 O\n0.735822 0.742940 0.417209 O\n0.572745 0.973395 0.793310 O\n0.906157 0.216656 0.252126 O\n0.902613 0.537719 0.310316 O\n0.819976 0.496876 0.662297 O\n0.808302 0.839429 0.676780 O\n0.741677 0.869641 0.987468 O\n0.878606 0.169118 0.622790 O\n",
"nsites": 40,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.860989711170366,
"density_atomic": 0.08371519254543319,
"volume": 477.8105237981928,
"volume_molar": 7.193605577305117,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.22107042,
"energy_per_atom": -7.6055267605,
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"formation_energy": null,
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"energy_uncorrected": -280.99707042,
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"updated_at": "2021-11-28T01:36:36.124000Z",
"spacegroup": 1
},
{
"id": "mp-759701",
"created_at": "2022-09-04T14:40:15.905266Z",
"structure_string": "Li4 Ti3 Fe2 Ni3 O16\n1.0\n2.894307 5.114036 0.000000\n-2.894307 5.114036 0.000000\n0.000000 0.513334 9.533908\nLi Ti Fe Ni O\n4 3 2 3 16\ndirect\n0.669218 0.669218 0.104179 Li\n0.983731 0.983731 0.008425 Li\n0.992595 0.992595 0.504428 Li\n0.340450 0.340450 0.601124 Li\n0.340806 0.838232 0.782594 Ti\n0.838232 0.340806 0.782594 Ti\n0.167831 0.167831 0.290008 Ti\n0.669473 0.669473 0.505258 Fe\n0.334246 0.334246 0.016528 Fe\n0.827182 0.827182 0.791917 Ni\n0.169928 0.663926 0.285983 Ni\n0.663926 0.169928 0.285983 Ni\n0.335366 0.852656 0.401617 O\n0.519393 0.519393 0.664970 O\n0.657915 0.657915 0.896587 O\n0.995624 0.995624 0.694052 O\n0.001572 0.001572 0.192810 O\n0.852656 0.335366 0.401617 O\n0.506929 0.966435 0.659081 O\n0.966435 0.506929 0.659081 O\n0.156775 0.156775 0.896809 O\n0.842463 0.842463 0.396727 O\n0.042378 0.473840 0.150945 O\n0.473840 0.042378 0.150945 O\n0.336848 0.336848 0.387930 O\n0.173125 0.659860 0.905585 O\n0.484015 0.484015 0.168837 O\n0.659860 0.173125 0.905585 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O-Ti",
"density": 4.207480329948319,
"density_atomic": 0.09920845882427039,
"volume": 282.23399830852,
"volume_molar": 6.070188803826819,
"formula_full": "Li4 Ti3 Fe2 Ni3 O16",
"formula_reduced": "Li4Ti3Fe2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -205.17499156,
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"updated_at": "2021-11-28T01:34:58.763000Z",
"spacegroup": 8
}
]
}