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{
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"results": [
{
"id": "mp-776680",
"created_at": "2022-09-04T14:45:29.579768Z",
"structure_string": "Ti1 Mn2 Ni3 P6 O24\n1.0\n7.377725 -4.333097 0.000000\n7.377725 4.333097 0.000000\n4.832804 0.000000 7.060493\nTi Mn Ni P O\n1 2 3 6 24\ndirect\n0.854414 0.854414 0.854414 Ti\n0.000385 0.000385 0.000385 Mn\n0.501093 0.501093 0.501093 Mn\n0.143359 0.143359 0.143359 Ni\n0.358692 0.358692 0.358692 Ni\n0.643484 0.643484 0.643484 Ni\n0.543393 0.250954 0.954980 P\n0.954980 0.543393 0.250954 P\n0.250954 0.954980 0.543393 P\n0.749556 0.046368 0.454178 P\n0.046368 0.454178 0.749556 P\n0.454178 0.749556 0.046368 P\n0.313683 0.108371 0.512127 O\n0.512127 0.313683 0.108371 O\n0.910306 0.058179 0.259096 O\n0.108371 0.512127 0.313683 O\n0.821409 0.990043 0.616277 O\n0.596876 0.244050 0.446847 O\n0.058179 0.259096 0.910306 O\n0.244050 0.446847 0.596876 O\n0.391564 0.182526 0.991502 O\n0.446847 0.596876 0.244050 O\n0.744164 0.089830 0.932623 O\n0.991502 0.391564 0.182526 O\n0.990043 0.616277 0.821409 O\n0.259096 0.910306 0.058179 O\n0.557576 0.410755 0.756603 O\n0.616277 0.821409 0.990043 O\n0.756603 0.557576 0.410755 O\n0.932623 0.744164 0.089830 O\n0.410755 0.756603 0.557576 O\n0.182526 0.991502 0.391564 O\n0.896780 0.489494 0.678464 O\n0.089830 0.932623 0.744164 O\n0.489494 0.678464 0.896780 O\n0.678464 0.896780 0.489494 O\n",
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"formula_full": "Ti1 Mn2 Ni3 P6 O24",
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"updated_at": "2021-11-28T01:36:56.878000Z",
"spacegroup": 146
},
{
"id": "mp-26203",
"created_at": "2022-09-04T14:41:19.043787Z",
"structure_string": "Li6 Co4 P10 O32\n1.0\n6.931990 0.000000 0.000000\n0.000000 5.057679 0.000000\n0.000000 0.753847 18.185945\nLi Co P O\n6 4 10 32\ndirect\n0.327781 0.739755 0.534252 Li\n0.979218 0.500000 0.750000 Li\n0.672219 0.260245 0.465748 Li\n0.327781 0.260245 0.965748 Li\n0.020782 0.500000 0.250000 Li\n0.672219 0.739755 0.034252 Li\n0.826802 0.732579 0.589374 Co\n0.173198 0.732579 0.089374 Co\n0.826802 0.267421 0.910626 Co\n0.173198 0.267421 0.410626 Co\n0.531709 0.261197 0.624338 P\n0.245069 0.000000 0.250000 P\n0.874325 0.772937 0.413630 P\n0.468291 0.738803 0.375662 P\n0.754931 0.000000 0.750000 P\n0.531709 0.738803 0.875662 P\n0.874325 0.227063 0.086370 P\n0.468291 0.261197 0.124338 P\n0.125675 0.227063 0.586370 P\n0.125675 0.772937 0.913630 P\n0.081496 0.061789 0.929023 O\n0.134089 0.822648 0.200878 O\n0.612648 0.806568 0.794676 O\n0.023044 0.621237 0.370110 O\n0.976956 0.378763 0.629890 O\n0.918504 0.061789 0.429023 O\n0.387352 0.193432 0.205324 O\n0.552628 0.444292 0.892149 O\n0.796415 0.617066 0.481670 O\n0.688430 0.801431 0.356865 O\n0.447372 0.444292 0.392149 O\n0.382888 0.081379 0.068312 O\n0.447372 0.555708 0.107851 O\n0.552628 0.555708 0.607851 O\n0.918504 0.938211 0.070977 O\n0.688430 0.198569 0.143135 O\n0.023044 0.378763 0.129890 O\n0.382888 0.918621 0.431688 O\n0.865911 0.177352 0.799122 O\n0.617112 0.081379 0.568312 O\n0.865911 0.822648 0.700878 O\n0.612648 0.193432 0.705324 O\n0.311570 0.198569 0.643135 O\n0.976956 0.621237 0.870110 O\n0.311570 0.801431 0.856865 O\n0.134089 0.177352 0.299122 O\n0.796415 0.382934 0.018330 O\n0.387352 0.806568 0.294676 O\n0.617112 0.918621 0.931688 O\n0.203585 0.617066 0.981670 O\n0.081496 0.938211 0.570977 O\n0.203585 0.382934 0.518330 O\n",
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"elements": [
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],
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"volume": 637.5952353605912,
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"formula_full": "Li6 Co4 P10 O32",
"formula_reduced": "Li3Co2P5O16",
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"updated_at": "2021-11-28T01:35:17.874000Z",
"spacegroup": 13
},
{
"id": "mp-1226388",
"created_at": "2022-09-04T14:44:00.661556Z",
"structure_string": "Cr4 Cd2 Se6 S2\n1.0\n-3.788389 3.810371 5.374114\n3.788389 -3.810371 5.374114\n3.788389 3.810371 -5.374114\nCr Cd Se S\n4 2 6 2\ndirect\n0.629716 0.379223 0.749507 Cr\n0.629716 0.880208 0.250493 Cr\n0.633745 0.375018 0.258727 Cr\n0.116290 0.375018 0.741273 Cr\n0.251991 0.751991 0.500000 Cd\n0.989020 0.989020 0.000000 Cd\n0.860770 0.138828 0.721942 Se\n0.416886 0.138828 0.278058 Se\n0.392738 0.609328 0.216590 Se\n0.392738 0.176148 0.783410 Se\n0.390411 0.611252 0.779159 Se\n0.832093 0.611252 0.220841 Se\n0.856943 0.142539 0.285596 S\n0.856943 0.571347 0.714404 S\n",
"nsites": 14,
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"elements": [
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"S"
],
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"density": 5.194500832462983,
"density_atomic": 0.04511690914128817,
"volume": 310.3049447859467,
"volume_molar": 13.34785754303571,
"formula_full": "Cr4 Cd2 Se6 S2",
"formula_reduced": "Cr2CdSe3S",
"formula_anonymous": "ABC2D3",
"energy": -81.79680809999999,
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"updated_at": "2021-11-28T01:36:09.986000Z",
"spacegroup": 44
},
{
"id": "mp-1392899",
"created_at": "2022-09-04T14:39:12.888454Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n5.441410 -0.092113 -2.952815\n-3.710131 5.259381 -0.031224\n0.142428 0.094106 6.186819\nMg Mo O\n2 4 8\ndirect\n0.243823 0.121900 0.878151 Mg\n0.756192 0.878118 0.121856 Mg\n0.499992 0.999993 0.500001 Mo\n0.500004 0.500000 0.500001 Mo\n0.000001 0.500001 0.999995 Mo\n0.999998 0.500001 0.500002 Mo\n0.012295 0.746880 0.256224 O\n0.490208 0.746505 0.734532 O\n0.484679 0.741069 0.256042 O\n0.987417 0.734567 0.746833 O\n0.515325 0.258932 0.743955 O\n0.509788 0.253481 0.265473 O\n0.012591 0.265448 0.253169 O\n0.987689 0.253106 0.743766 O\n",
"nsites": 14,
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"elements": [
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"Mo",
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],
"chemical_system": "Mg-Mo-O",
"density": 5.221646970499985,
"density_atomic": 0.07856249869325131,
"volume": 178.20207138094284,
"volume_molar": 7.665413982711466,
"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -116.13299911,
"energy_per_atom": -8.295214222142857,
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"updated_at": "2021-11-28T01:34:37.821000Z",
"spacegroup": 166
},
{
"id": "mp-1213000",
"created_at": "2022-09-04T14:39:21.638676Z",
"structure_string": "Eu2 Ag2 W4 O16\n1.0\n5.527622 5.145236 0.000000\n-5.527622 5.145236 0.000000\n0.000000 4.542716 5.926871\nEu Ag W O\n2 2 4 16\ndirect\n0.699172 0.300828 0.000000 Eu\n0.300828 0.699172 0.000000 Eu\n0.691568 0.691568 0.485727 Ag\n0.308432 0.308432 0.514273 Ag\n0.212041 0.212041 0.033042 W\n0.787959 0.787959 0.966958 W\n0.836243 0.163757 0.500000 W\n0.163757 0.836243 0.500000 W\n0.345994 0.099905 0.245527 O\n0.654006 0.900095 0.754473 O\n0.900095 0.654006 0.754473 O\n0.099905 0.345994 0.245527 O\n0.684212 0.214543 0.360116 O\n0.315788 0.785457 0.639884 O\n0.785457 0.315788 0.639884 O\n0.214543 0.684212 0.360116 O\n0.699796 0.952531 0.085463 O\n0.300204 0.047469 0.914537 O\n0.047469 0.300204 0.914537 O\n0.952531 0.699796 0.085463 O\n0.978055 0.978055 0.342996 O\n0.021945 0.021945 0.657004 O\n0.558580 0.558580 0.137452 O\n0.441420 0.441420 0.862548 O\n",
"nsites": 24,
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"elements": [
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"W",
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],
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"density": 7.442497695964133,
"density_atomic": 0.07118887584141802,
"volume": 337.1313244707355,
"volume_molar": 8.45938454403334,
"formula_full": "Eu2 Ag2 W4 O16",
"formula_reduced": "EuAg(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -209.83801338,
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"spacegroup": 12
},
{
"id": "mp-757880",
"created_at": "2022-09-04T14:41:23.981124Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.955287 0.000000 0.000000\n0.000000 8.221062 0.000000\n0.000000 0.000000 8.904064\nLi Co P O\n4 4 4 16\ndirect\n0.920339 0.055623 0.607499 Li\n0.420339 0.444377 0.107499 Li\n0.920339 0.555623 0.892501 Li\n0.420339 0.944377 0.392501 Li\n0.030274 0.147797 0.026549 Co\n0.530274 0.352203 0.526549 Co\n0.030274 0.647797 0.473451 Co\n0.530274 0.852203 0.973451 Co\n0.563261 0.236293 0.860469 P\n0.063261 0.263707 0.360469 P\n0.563261 0.736293 0.639531 P\n0.063261 0.763707 0.139531 P\n0.673081 0.079407 0.944228 O\n0.185080 0.120491 0.448843 O\n0.252242 0.240341 0.861217 O\n0.667723 0.225312 0.696127 O\n0.167723 0.274688 0.196127 O\n0.752242 0.259659 0.361217 O\n0.685080 0.379509 0.948843 O\n0.173081 0.420593 0.444228 O\n0.673081 0.579407 0.555772 O\n0.185080 0.620491 0.051157 O\n0.252242 0.740341 0.638783 O\n0.667723 0.725312 0.803873 O\n0.167723 0.774688 0.303873 O\n0.752242 0.759659 0.138783 O\n0.685080 0.879509 0.551157 O\n0.173081 0.920593 0.055772 O\n",
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],
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"volume": 362.7312808284717,
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.6163815,
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"spacegroup": 33
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{
"id": "mp-1045721",
"created_at": "2022-09-04T14:41:10.682381Z",
"structure_string": "Al1 Cr4 Cu3 O12\n1.0\n-3.664280 3.664280 3.664280\n3.664280 -3.664280 3.664280\n3.664280 3.664280 -3.664280\nAl Cr Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.302959 0.138773 0.835814 O\n0.697041 0.861227 0.164186 O\n0.697041 0.532855 0.835814 O\n0.467145 0.164186 0.302959 O\n0.164186 0.302959 0.467145 O\n0.835814 0.302959 0.138773 O\n0.861227 0.164186 0.697041 O\n0.835814 0.697041 0.532855 O\n0.302959 0.467145 0.164186 O\n0.532855 0.835814 0.697041 O\n0.164186 0.697041 0.861227 O\n0.138773 0.835814 0.302959 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.211084836474456,
"density_atomic": 0.10162581648191257,
"volume": 196.80038687373903,
"volume_molar": 5.925798156880565,
"formula_full": "Al1 Cr4 Cu3 O12",
"formula_reduced": "AlCr4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -148.30878255000002,
"energy_per_atom": -7.415439127500001,
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"updated_at": "2021-11-28T01:35:08.573000Z",
"spacegroup": 204
},
{
"id": "mp-1226382",
"created_at": "2022-09-04T14:40:23.209539Z",
"structure_string": "Cr4 Cd2 Se2 S6\n1.0\n-3.695170 3.705081 5.234858\n3.695170 -3.705081 5.234858\n3.695170 3.705081 -5.234858\nCr Cd Se S\n4 2 2 6\ndirect\n0.620490 0.371078 0.750588 Cr\n0.620490 0.869903 0.249412 Cr\n0.616402 0.374492 0.241911 Cr\n0.132581 0.374492 0.758089 Cr\n0.246612 0.746612 0.500000 Cd\n0.014756 0.014756 0.000000 Cd\n0.861493 0.138354 0.276861 Se\n0.861493 0.584632 0.723139 Se\n0.856758 0.143006 0.713752 S\n0.429253 0.143006 0.286248 S\n0.388751 0.608783 0.220032 S\n0.388751 0.168718 0.779968 S\n0.390792 0.606085 0.784707 S\n0.821378 0.606085 0.215293 S\n",
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],
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"density": 4.53605581044868,
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"volume": 286.67975665108156,
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"formula_full": "Cr4 Cd2 Se2 S6",
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"formula_anonymous": "ABC2D3",
"energy": -85.45563989,
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"spacegroup": 44
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{
"id": "mp-1222577",
"created_at": "2022-09-04T14:41:51.278588Z",
"structure_string": "Li2 Al2 Ni6 O10\n1.0\n7.313361 2.539642 0.000000\n-7.313361 2.539642 0.000000\n0.000000 1.790667 4.833928\nLi Al Ni O\n2 2 6 10\ndirect\n0.200284 0.799716 0.500000 Li\n0.799716 0.200284 0.500000 Li\n0.701497 0.298503 0.000000 Al\n0.298503 0.701497 0.000000 Al\n0.898205 0.101795 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.101795 0.898205 0.000000 Ni\n0.605526 0.394474 0.500000 Ni\n0.394474 0.605526 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.753333 0.753333 0.256876 O\n0.372186 0.161175 0.237596 O\n0.945011 0.534791 0.217448 O\n0.534791 0.945011 0.217448 O\n0.161175 0.372186 0.237596 O\n0.465209 0.054989 0.782552 O\n0.054989 0.465209 0.782552 O\n0.627814 0.838825 0.762404 O\n0.246667 0.246667 0.743124 O\n0.838825 0.627814 0.762404 O\n",
"nsites": 20,
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"volume": 179.56417118247404,
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"formula_full": "Li2 Al2 Ni6 O10",
"formula_reduced": "LiAlNi3O5",
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"energy": -133.94796359,
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{
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"structure_string": "Li8 Co4 Si16 O40\n1.0\n7.068839 0.000000 0.000000\n0.000000 9.583920 0.000000\n0.000000 0.000000 14.276804\nLi Co Si O\n8 4 16 40\ndirect\n0.662001 0.089655 0.824176 Li\n0.063732 0.158626 0.532131 Li\n0.563732 0.341374 0.467869 Li\n0.162001 0.410345 0.175824 Li\n0.337999 0.589655 0.675824 Li\n0.936268 0.658626 0.967869 Li\n0.436268 0.841374 0.032131 Li\n0.837999 0.910345 0.324176 Li\n0.001637 0.193397 0.345854 Co\n0.501637 0.306603 0.654146 Co\n0.998363 0.693397 0.154146 Co\n0.498363 0.806603 0.845854 Co\n0.468612 0.026430 0.568482 Si\n0.241525 0.060621 0.898408 Si\n0.311244 0.100324 0.218319 Si\n0.733679 0.136787 0.175663 Si\n0.233679 0.363213 0.824337 Si\n0.811244 0.399676 0.781681 Si\n0.741525 0.439379 0.101592 Si\n0.968612 0.473570 0.431518 Si\n0.531388 0.526430 0.931518 Si\n0.758475 0.560621 0.601592 Si\n0.688756 0.600324 0.281681 Si\n0.266321 0.636787 0.324337 Si\n0.766321 0.863213 0.675663 Si\n0.188756 0.899676 0.718319 Si\n0.258475 0.939379 0.398408 Si\n0.031388 0.973570 0.068482 Si\n0.124678 0.985301 0.812536 O\n0.192447 0.988066 0.152193 O\n0.076007 0.029785 0.429331 O\n0.819692 0.016052 0.105332 O\n0.088011 0.081283 0.983832 O\n0.504219 0.137827 0.160294 O\n0.794838 0.100835 0.282022 O\n0.465171 0.189594 0.538963 O\n0.315896 0.212421 0.860247 O\n0.188287 0.237245 0.244617 O\n0.688287 0.262755 0.755383 O\n0.815896 0.287579 0.139753 O\n0.965171 0.310406 0.461037 O\n0.294838 0.399165 0.717978 O\n0.004219 0.362173 0.839706 O\n0.588011 0.418717 0.016168 O\n0.319692 0.483948 0.894668 O\n0.576007 0.470215 0.570669 O\n0.692447 0.511934 0.847807 O\n0.624678 0.514699 0.187464 O\n0.875322 0.485301 0.687464 O\n0.807553 0.488066 0.347807 O\n0.923993 0.529785 0.070669 O\n0.180308 0.516052 0.394668 O\n0.911989 0.581283 0.516168 O\n0.495781 0.637827 0.339706 O\n0.205162 0.600835 0.217978 O\n0.534829 0.689594 0.961037 O\n0.684104 0.712421 0.639753 O\n0.811713 0.737245 0.255383 O\n0.311713 0.762755 0.744617 O\n0.184104 0.787579 0.360247 O\n0.034829 0.810406 0.038963 O\n0.705162 0.899165 0.782022 O\n0.995781 0.862173 0.660294 O\n0.411989 0.918717 0.483832 O\n0.680308 0.983948 0.605332 O\n0.423993 0.970215 0.929331 O\n0.307553 0.011934 0.652193 O\n0.375322 0.014699 0.312536 O\n",
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{
"id": "mp-768699",
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"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236869 0.000000 0.000000\n-0.141162 8.344746 0.000000\n-0.050889 -0.755605 10.197072\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.967242 0.258771 0.876095 Li\n0.528817 0.260009 0.375744 Li\n0.471630 0.742190 0.622592 Li\n0.471870 0.739635 0.122932 Li\n0.249972 0.329382 0.603269 Mn\n0.251786 0.329603 0.103368 Mn\n0.753067 0.670242 0.896902 Mn\n0.755733 0.670953 0.397333 Mn\n0.749857 0.426300 0.637993 P\n0.746073 0.425985 0.138330 P\n0.247606 0.574595 0.861885 P\n0.257259 0.574104 0.362335 P\n0.250310 0.049229 0.645125 C\n0.255276 0.049500 0.144874 C\n0.745974 0.949955 0.854710 C\n0.741690 0.950228 0.355121 C\n0.253062 0.104013 0.527485 O\n0.758658 0.091733 0.830143 O\n0.234956 0.104228 0.027937 O\n0.230822 0.171164 0.735768 O\n0.726834 0.091848 0.331126 O\n0.260289 0.171712 0.236330 O\n0.945872 0.327423 0.595311 O\n0.559064 0.312000 0.594457 O\n0.941736 0.324793 0.095549 O\n0.555335 0.313023 0.095709 O\n0.226265 0.414945 0.928319 O\n0.755162 0.465276 0.789397 O\n0.271759 0.414398 0.428740 O\n0.736044 0.465762 0.289576 O\n0.274393 0.534728 0.711554 O\n0.733867 0.585766 0.571519 O\n0.276005 0.535159 0.211273 O\n0.740156 0.585673 0.071649 O\n0.056786 0.685142 0.892858 O\n0.442346 0.677259 0.916079 O\n0.445209 0.689376 0.410644 O\n0.058816 0.671703 0.399536 O\n0.726845 0.827210 0.764102 O\n0.267154 0.907958 0.669450 O\n0.740475 0.827564 0.263998 O\n0.754696 0.895560 0.972342 O\n0.270759 0.907604 0.168067 O\n0.760101 0.896295 0.472477 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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{
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"structure_string": "K8 Co4 Cl16\n1.0\n9.707524 0.000000 0.000000\n0.000000 6.882701 0.000000\n0.000000 3.762406 12.300274\nK Co Cl\n8 4 16\ndirect\n0.354766 0.776365 0.992989 K\n0.645234 0.223635 0.007011 K\n0.404420 0.403955 0.334876 K\n0.904420 0.596045 0.165124 K\n0.854766 0.223635 0.507011 K\n0.095580 0.403955 0.834876 K\n0.595580 0.596045 0.665124 K\n0.145234 0.776365 0.492989 K\n0.146612 0.117920 0.180109 Co\n0.853388 0.882080 0.819891 Co\n0.353388 0.117920 0.680109 Co\n0.646612 0.882080 0.319891 Co\n0.036719 0.793812 0.931085 Cl\n0.963281 0.206188 0.068915 Cl\n0.101241 0.212169 0.332236 Cl\n0.312485 0.780739 0.720179 Cl\n0.187515 0.780739 0.220179 Cl\n0.834886 0.700798 0.398602 Cl\n0.334886 0.299202 0.101398 Cl\n0.812485 0.219261 0.779821 Cl\n0.898759 0.787831 0.667764 Cl\n0.165114 0.299202 0.601398 Cl\n0.665114 0.700798 0.898602 Cl\n0.687515 0.219261 0.279821 Cl\n0.398759 0.212169 0.832236 Cl\n0.536719 0.206188 0.568915 Cl\n0.601241 0.787831 0.167764 Cl\n0.463281 0.793812 0.431085 Cl\n",
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],
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]
}