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{
"id": "mp-753784",
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"structure_string": "Li2 Ni2 P4 O14\n1.0\n5.129398 0.000000 0.000000\n0.345758 6.120134 0.000000\n0.246013 2.868422 8.195842\nLi Ni P O\n2 2 4 14\ndirect\n0.775016 0.188988 0.477487 Li\n0.224984 0.811012 0.522513 Li\n0.767646 0.559848 0.730165 Ni\n0.232354 0.440152 0.269835 Ni\n0.787382 0.200034 0.132925 P\n0.693802 0.735151 0.342187 P\n0.306198 0.264849 0.657813 P\n0.212618 0.799966 0.867075 P\n0.944540 0.801307 0.793630 O\n0.877018 0.528831 0.341937 O\n0.767694 0.829291 0.479037 O\n0.771128 0.318903 0.951843 O\n0.734739 0.931095 0.166170 O\n0.592819 0.324095 0.645425 O\n0.580267 0.284397 0.235277 O\n0.419733 0.715603 0.764723 O\n0.407181 0.675905 0.354575 O\n0.265261 0.068905 0.833830 O\n0.228872 0.681097 0.048157 O\n0.232306 0.170709 0.520963 O\n0.122982 0.471169 0.658063 O\n0.055460 0.198693 0.206370 O\n",
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{
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"structure_string": "Nb4 O4 F12\n1.0\n9.357491 0.000000 0.000000\n0.000000 9.357491 0.000000\n0.000000 0.000000 3.860055\nNb O F\n4 4 12\ndirect\n0.368739 0.631261 0.000000 Nb\n0.868739 0.868739 0.500000 Nb\n0.131261 0.131261 0.500000 Nb\n0.631261 0.368739 0.000000 Nb\n0.384920 0.615080 0.500000 O\n0.884920 0.884920 0.000000 O\n0.115080 0.115080 0.000000 O\n0.615080 0.384920 0.500000 O\n0.594660 0.594660 0.000000 F\n0.169293 0.607461 0.000000 F\n0.892539 0.669293 0.500000 F\n0.392539 0.830707 0.000000 F\n0.669293 0.892539 0.500000 F\n0.094660 0.905340 0.500000 F\n0.905340 0.094660 0.500000 F\n0.330707 0.107461 0.500000 F\n0.607461 0.169293 0.000000 F\n0.107461 0.330707 0.500000 F\n0.830707 0.392539 0.000000 F\n0.405340 0.405340 0.000000 F\n",
"nsites": 20,
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"elements": [
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"volume": 337.99659791129244,
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"formula_full": "Nb4 O4 F12",
"formula_reduced": "NbOF3",
"formula_anonymous": "ABC3",
"energy": -148.34574084,
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},
{
"id": "mp-753786",
"created_at": "2022-09-04T14:39:19.887964Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n6.691332 0.000000 0.000000\n0.000000 5.127179 0.000000\n0.000000 0.067717 10.508168\nLi Co P O\n2 4 4 16\ndirect\n0.231268 0.253611 0.660735 Li\n0.768732 0.253611 0.160735 Li\n0.467095 0.255886 0.910444 Co\n0.954688 0.751913 0.591291 Co\n0.532905 0.255886 0.410444 Co\n0.045312 0.751913 0.091291 Co\n0.230222 0.752008 0.827706 P\n0.729082 0.250896 0.675213 P\n0.769778 0.752008 0.327706 P\n0.270918 0.250896 0.175213 P\n0.045337 0.804438 0.915940 O\n0.415050 0.886249 0.880251 O\n0.705842 0.337112 0.813339 O\n0.260171 0.454245 0.815595 O\n0.760555 0.950150 0.667536 O\n0.180559 0.863469 0.690448 O\n0.922193 0.383753 0.616264 O\n0.538677 0.314606 0.595231 O\n0.954663 0.804438 0.415940 O\n0.584950 0.886249 0.380251 O\n0.294158 0.337112 0.313339 O\n0.739829 0.454245 0.315595 O\n0.239445 0.950150 0.167536 O\n0.819441 0.863469 0.190448 O\n0.077807 0.383753 0.116264 O\n0.461323 0.314606 0.095231 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.899525438985834,
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"volume": 360.51062252215473,
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"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
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"energy": -190.67171772,
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"updated_at": "2021-11-28T01:34:44.558000Z",
"spacegroup": 7
},
{
"id": "mp-753787",
"created_at": "2022-09-04T14:41:27.677228Z",
"structure_string": "Mn4 Fe2 O12\n1.0\n2.553591 -4.440220 0.000000\n2.553591 4.440220 0.000000\n0.000000 0.000000 9.821677\nMn Fe O\n4 2 12\ndirect\n0.332490 0.667510 0.000000 Mn\n0.167510 0.832490 0.500000 Mn\n0.832490 0.167510 0.500000 Mn\n0.667510 0.332490 0.000000 Mn\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.159509 0.500400 0.598061 O\n0.840491 0.499600 0.401939 O\n0.000400 0.659509 0.901939 O\n0.340491 0.999600 0.098061 O\n0.662793 0.662793 0.096994 O\n0.837207 0.837207 0.596994 O\n0.162793 0.162793 0.403006 O\n0.499600 0.840491 0.401939 O\n0.337207 0.337207 0.903006 O\n0.659509 0.000400 0.901939 O\n0.999600 0.340491 0.098061 O\n0.500400 0.159509 0.598061 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mn-O",
"density": 3.9024771485874057,
"density_atomic": 0.08081668534509673,
"volume": 222.72628385014664,
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"formula_full": "Mn4 Fe2 O12",
"formula_reduced": "Mn2FeO6",
"formula_anonymous": "AB2C6",
"energy": -141.22547339,
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"updated_at": "2021-11-28T01:35:19.782000Z",
"spacegroup": 64
},
{
"id": "mp-753788",
"created_at": "2022-09-04T14:41:51.428938Z",
"structure_string": "Ni2 P6 O18\n1.0\n6.965075 0.000000 0.000000\n0.674837 6.975995 0.000000\n0.627382 1.620840 7.143180\nNi P O\n2 6 18\ndirect\n0.155893 0.566347 0.144919 Ni\n0.844107 0.433653 0.855081 Ni\n0.141506 0.252406 0.548868 P\n0.288592 0.860677 0.766616 P\n0.361518 0.445485 0.781714 P\n0.638482 0.554515 0.218286 P\n0.711408 0.139323 0.233384 P\n0.858494 0.747594 0.451132 P\n0.040335 0.711061 0.336534 O\n0.145595 0.309246 0.339554 O\n0.146577 0.819126 0.936263 O\n0.201102 0.413119 0.935789 O\n0.202057 0.016412 0.593624 O\n0.322174 0.340261 0.617330 O\n0.332630 0.677271 0.670989 O\n0.432541 0.603673 0.176154 O\n0.530519 0.071279 0.173868 O\n0.469481 0.928721 0.826132 O\n0.567459 0.396327 0.823846 O\n0.667370 0.322729 0.329011 O\n0.677826 0.659739 0.382670 O\n0.797943 0.983588 0.406376 O\n0.798898 0.586881 0.064211 O\n0.853423 0.180874 0.063737 O\n0.854405 0.690754 0.660446 O\n0.959665 0.288939 0.663466 O\n",
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],
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"formula_full": "Ni2 P6 O18",
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"formula_anonymous": "AB3C9",
"energy": -191.30359884,
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"updated_at": "2021-11-28T01:35:31.121000Z",
"spacegroup": 2
},
{
"id": "mp-753789",
"created_at": "2022-09-04T14:41:07.403278Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.551175 0.000000 0.000000\n-1.263753 -5.051940 0.000000\n-1.683342 0.217022 -7.508394\nLi Fe P O\n1 2 2 8\ndirect\n0.312344 0.309543 0.023971 Li\n0.051336 0.245255 0.389560 Fe\n0.945522 0.767014 0.589975 Fe\n0.348487 0.813405 0.266964 P\n0.641997 0.177467 0.735184 P\n0.156554 0.641275 0.398577 O\n0.306167 0.078962 0.612185 O\n0.235401 0.070177 0.223371 O\n0.339446 0.649366 0.108670 O\n0.634231 0.299271 0.908172 O\n0.795680 0.939988 0.759641 O\n0.691852 0.906949 0.385572 O\n0.826122 0.388305 0.618802 O\n",
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"formula_full": "Li1 Fe2 P2 O8",
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"energy": -99.52778126,
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"spacegroup": 1
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{
"id": "mp-753790",
"created_at": "2022-09-04T14:47:13.974346Z",
"structure_string": "Hf4 Fe4 O12\n1.0\n5.037946 0.000000 0.000000\n0.000000 5.330404 0.000000\n0.000000 0.000000 8.777200\nHf Fe O\n4 4 12\ndirect\n0.044528 0.429565 0.250000 Hf\n0.455472 0.929565 0.250000 Hf\n0.544528 0.070435 0.750000 Hf\n0.955472 0.570435 0.750000 Hf\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.177776 0.905780 0.750000 O\n0.194896 0.700775 0.100769 O\n0.194896 0.700775 0.399231 O\n0.305104 0.200775 0.100769 O\n0.305104 0.200775 0.399231 O\n0.322224 0.405780 0.750000 O\n0.677776 0.594220 0.250000 O\n0.694896 0.799225 0.600769 O\n0.694896 0.799225 0.899231 O\n0.805104 0.299225 0.600769 O\n0.805104 0.299225 0.899231 O\n0.822224 0.094220 0.250000 O\n",
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},
{
"id": "mp-753791",
"created_at": "2022-09-04T14:43:40.297899Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n-0.000007 5.234827 0.000003\n-2.630602 0.000008 8.247244\n8.588541 -0.000012 -0.043188\nLi V Si O\n4 4 4 16\ndirect\n0.828416 0.981057 0.100475 Li\n0.171591 0.981055 0.600471 Li\n0.319905 0.497945 0.257678 Li\n0.680097 0.497943 0.757676 Li\n0.824010 0.741683 0.340408 V\n0.175987 0.741684 0.840409 V\n0.674798 0.252248 0.997020 V\n0.325188 0.252261 0.497042 V\n0.318233 0.865752 0.226703 Si\n0.681771 0.865741 0.726696 Si\n0.815887 0.368947 0.365659 Si\n0.184107 0.368948 0.865667 Si\n0.181286 0.885304 0.061476 O\n0.818721 0.885300 0.561475 O\n0.335867 0.345272 0.024691 O\n0.664127 0.345269 0.524683 O\n0.627147 0.833013 0.198669 O\n0.372857 0.833005 0.698665 O\n0.179901 0.712154 0.271089 O\n0.820102 0.712141 0.771080 O\n0.756118 0.212863 0.203117 O\n0.243886 0.212858 0.703133 O\n0.699386 0.526380 0.318586 O\n0.300605 0.526376 0.818581 O\n0.123769 0.390181 0.404170 O\n0.876223 0.390179 0.904167 O\n0.261546 0.026025 0.384058 O\n0.738469 0.026012 0.884053 O\n",
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"volume": 370.19745266879477,
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"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
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"spacegroup": 7
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{
"id": "mp-753792",
"created_at": "2022-09-04T14:41:12.189313Z",
"structure_string": "Ce5 Sm2 O13\n1.0\n0.000000 -2.724991 -2.724991\n-2.724991 0.000000 -2.724991\n13.835149 13.835149 -11.110157\nCe Sm O\n5 2 13\ndirect\n0.428408 0.428408 0.285222 Ce\n0.856491 0.856491 0.569475 Ce\n0.142284 0.142284 0.426852 Ce\n0.570698 0.570698 0.712095 Ce\n0.284353 0.284353 0.853060 Ce\n0.716536 0.716536 0.149606 Sm\n0.998597 0.998597 0.995792 Sm\n0.751112 0.751112 0.253335 O\n0.393886 0.393886 0.181659 O\n0.031159 0.031159 0.093479 O\n0.821787 0.821787 0.465362 O\n0.107763 0.107763 0.323288 O\n0.464694 0.464694 0.394081 O\n0.536032 0.536032 0.608096 O\n0.893148 0.893148 0.679446 O\n0.178893 0.178893 0.536679 O\n0.606940 0.606940 0.820822 O\n0.250212 0.250212 0.750636 O\n0.963104 0.963104 0.889312 O\n0.325329 0.325329 0.975987 O\n",
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},
{
"id": "mp-753793",
"created_at": "2022-09-04T14:41:48.319722Z",
"structure_string": "Ba4 Y2 F14\n1.0\n3.402184 6.911814 0.000000\n-3.402184 6.911814 0.000000\n0.000000 4.770086 6.709444\nBa Y F\n4 2 14\ndirect\n0.685639 0.673338 0.739108 Ba\n0.673338 0.685639 0.239108 Ba\n0.326662 0.314361 0.760892 Ba\n0.314361 0.326662 0.260892 Ba\n0.014814 0.985186 0.750000 Y\n0.985186 0.014814 0.250000 Y\n0.930327 0.697361 0.860467 F\n0.697361 0.930327 0.360467 F\n0.942519 0.221391 0.927245 F\n0.885795 0.366330 0.546052 F\n0.365339 0.634661 0.750000 F\n0.221391 0.942519 0.427245 F\n0.633670 0.114205 0.953948 F\n0.366330 0.885795 0.046052 F\n0.778609 0.057481 0.572755 F\n0.634661 0.365339 0.250000 F\n0.114205 0.633670 0.453948 F\n0.057481 0.778609 0.072755 F\n0.302639 0.069673 0.639533 F\n0.069673 0.302639 0.139533 F\n",
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