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{
"id": "mp-936075",
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{
"id": "mp-1195089",
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"structure_string": "K4 Mg4 As12 F72\n1.0\n9.727801 0.000000 0.000000\n0.000000 10.610511 0.000000\n0.000000 0.000000 14.294907\nK Mg As F\n4 4 12 72\ndirect\n0.527202 0.925514 0.750000 K\n0.972798 0.425514 0.750000 K\n0.472798 0.074486 0.250000 K\n0.027202 0.574486 0.250000 K\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.099975 0.020979 0.750000 As\n0.400025 0.520979 0.750000 As\n0.900025 0.979021 0.250000 As\n0.599975 0.479021 0.250000 As\n0.697051 0.205653 0.546717 As\n0.802949 0.705653 0.953283 As\n0.302949 0.794347 0.046717 As\n0.197051 0.294347 0.453283 As\n0.302949 0.794347 0.453283 As\n0.197051 0.294347 0.046717 As\n0.697051 0.205653 0.953283 As\n0.802949 0.705653 0.546717 As\n0.099084 0.023338 0.622240 F\n0.400916 0.523338 0.877760 F\n0.900916 0.976662 0.122240 F\n0.599084 0.476662 0.377760 F\n0.900916 0.976662 0.377760 F\n0.599084 0.476662 0.122240 F\n0.099084 0.023338 0.877760 F\n0.400916 0.523338 0.622240 F\n0.138462 0.860842 0.750000 F\n0.361538 0.360842 0.750000 F\n0.861538 0.139158 0.250000 F\n0.638462 0.639158 0.250000 F\n0.276777 0.055185 0.750000 F\n0.223223 0.555185 0.750000 F\n0.723223 0.944815 0.250000 F\n0.776777 0.444815 0.250000 F\n0.065687 0.184105 0.750000 F\n0.434313 0.684105 0.750000 F\n0.934313 0.815895 0.250000 F\n0.565687 0.315895 0.250000 F\n0.923614 0.989454 0.750000 F\n0.576386 0.489454 0.750000 F\n0.076386 0.010546 0.250000 F\n0.423614 0.510546 0.250000 F\n0.826719 0.080792 0.550624 F\n0.673281 0.580792 0.949376 F\n0.173281 0.919208 0.050624 F\n0.326719 0.419208 0.449376 F\n0.173281 0.919208 0.449376 F\n0.326719 0.419208 0.050624 F\n0.826719 0.080792 0.949376 F\n0.673281 0.580792 0.550624 F\n0.794062 0.287203 0.464406 F\n0.705938 0.787203 0.035594 F\n0.205938 0.712797 0.964406 F\n0.294062 0.212797 0.535594 F\n0.205938 0.712797 0.535594 F\n0.294062 0.212797 0.964406 F\n0.794062 0.287203 0.035594 F\n0.705938 0.787203 0.464406 F\n0.609225 0.126241 0.457508 F\n0.890775 0.626241 0.042492 F\n0.390775 0.873759 0.957508 F\n0.109225 0.373759 0.542492 F\n0.390775 0.873759 0.542492 F\n0.109225 0.373759 0.957508 F\n0.609225 0.126241 0.042492 F\n0.890775 0.626241 0.457508 F\n0.568308 0.330527 0.545437 F\n0.931692 0.830527 0.954563 F\n0.431692 0.669473 0.045437 F\n0.068308 0.169473 0.454563 F\n0.431692 0.669473 0.454563 F\n0.068308 0.169473 0.045437 F\n0.568308 0.330527 0.954563 F\n0.931692 0.830527 0.545437 F\n0.600279 0.123046 0.630560 F\n0.899721 0.623046 0.869440 F\n0.399721 0.876954 0.130560 F\n0.100279 0.376954 0.369440 F\n0.399721 0.876954 0.369440 F\n0.100279 0.376954 0.130560 F\n0.600279 0.123046 0.869440 F\n0.899721 0.623046 0.630560 F\n0.783583 0.283861 0.637949 F\n0.716417 0.783861 0.862051 F\n0.216417 0.716139 0.137949 F\n0.283583 0.216139 0.362051 F\n0.216417 0.716139 0.362051 F\n0.283583 0.216139 0.137949 F\n0.783583 0.283861 0.862051 F\n0.716417 0.783861 0.637949 F\n",
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"volume": 1475.4765512102908,
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"formula_full": "K4 Mg4 As12 F72",
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"spacegroup": 62
},
{
"id": "mp-1522067",
"created_at": "2022-09-04T14:43:24.855369Z",
"structure_string": "Ba1 In1 Fe1 W1 O6\n1.0\n-0.000000 -4.066914 -4.066914\n4.066914 0.000000 -4.066914\n4.066914 -4.066914 0.000000\nBa In Fe W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.742402 0.257598 0.257598 O\n0.257598 0.742402 0.742402 O\n0.742402 0.257598 0.742402 O\n0.257598 0.742402 0.257598 O\n0.742402 0.742402 0.257598 O\n0.257598 0.257598 0.742402 O\n",
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"elements": [
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"density": 7.255598164601105,
"density_atomic": 0.07433186644955941,
"volume": 134.5318028141519,
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"formula_full": "Ba1 In1 Fe1 W1 O6",
"formula_reduced": "BaInFeWO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "mp-1021210",
"created_at": "2022-09-04T14:43:24.881675Z",
"structure_string": "Ce2 Mg12 W2\n1.0\n4.859670 0.000000 0.000000\n0.000000 6.368457 0.000000\n0.000000 0.000000 11.519139\nCe Mg W\n2 12 2\ndirect\n0.000000 0.500000 0.299049 Ce\n0.000000 0.000000 0.799049 Ce\n0.000000 0.743683 0.071646 Mg\n0.000000 0.256317 0.071646 Mg\n0.000000 0.000000 0.335594 Mg\n0.500000 0.246288 0.425680 Mg\n0.500000 0.753712 0.425680 Mg\n0.500000 0.000000 0.173013 Mg\n0.000000 0.243683 0.571646 Mg\n0.000000 0.756317 0.571646 Mg\n0.000000 0.500000 0.835594 Mg\n0.500000 0.746288 0.925680 Mg\n0.500000 0.253712 0.925680 Mg\n0.500000 0.500000 0.673013 Mg\n0.500000 0.500000 0.197692 W\n0.500000 0.000000 0.697692 W\n",
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"density": 4.376411440217952,
"density_atomic": 0.04488063199120396,
"volume": 356.50121868016026,
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"formula_full": "Ce2 Mg12 W2",
"formula_reduced": "CeMg6W",
"formula_anonymous": "ABC6",
"energy": -52.61928361,
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"updated_at": "2021-11-28T01:36:18.515000Z",
"spacegroup": 38
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{
"id": "mp-774335",
"created_at": "2022-09-04T14:43:24.857652Z",
"structure_string": "Sn16 P16 O56\n1.0\n7.031273 0.000000 0.000000\n0.000000 7.031273 0.000000\n0.000000 0.000000 25.553671\nSn P O\n16 16 56\ndirect\n0.118495 0.636730 0.884311 Sn\n0.120062 0.219737 0.002080 Sn\n0.194055 0.547416 0.244355 Sn\n0.201103 0.264861 0.638765 Sn\n0.219737 0.879938 0.752080 Sn\n0.264861 0.798897 0.388765 Sn\n0.363270 0.118495 0.134311 Sn\n0.452584 0.194055 0.494355 Sn\n0.547416 0.805945 0.994355 Sn\n0.636730 0.881505 0.634311 Sn\n0.735139 0.201103 0.888765 Sn\n0.780263 0.120062 0.252080 Sn\n0.798897 0.735139 0.138765 Sn\n0.805945 0.452584 0.744355 Sn\n0.879938 0.780263 0.502080 Sn\n0.881505 0.363270 0.384311 Sn\n0.048666 0.711175 0.020714 P\n0.136956 0.747182 0.622083 P\n0.252818 0.136956 0.872083 P\n0.288825 0.048666 0.270714 P\n0.280239 0.653345 0.118442 P\n0.305229 0.373064 0.775985 P\n0.346655 0.280239 0.368442 P\n0.373064 0.694771 0.525985 P\n0.626936 0.305229 0.025985 P\n0.653345 0.719761 0.868442 P\n0.694771 0.626936 0.275985 P\n0.719761 0.346655 0.618442 P\n0.711175 0.951334 0.770714 P\n0.747182 0.863044 0.372083 P\n0.863044 0.252818 0.122083 P\n0.951334 0.288825 0.520714 P\n0.017233 0.558539 0.979028 O\n0.039751 0.179300 0.092148 O\n0.085346 0.261464 0.892079 O\n0.099939 0.601488 0.664643 O\n0.128391 0.180906 0.251826 O\n0.136092 0.213197 0.545897 O\n0.143141 0.772003 0.153287 O\n0.159737 0.590639 0.066636 O\n0.165182 0.529137 0.794238 O\n0.179300 0.960249 0.842148 O\n0.180906 0.871609 0.001826 O\n0.203908 0.224356 0.741000 O\n0.213197 0.863908 0.295897 O\n0.220976 0.446264 0.348789 O\n0.224356 0.796092 0.491000 O\n0.227997 0.143141 0.403287 O\n0.262223 0.627701 0.579102 O\n0.261464 0.914654 0.642079 O\n0.340810 0.468741 0.145042 O\n0.372299 0.262223 0.829102 O\n0.398512 0.099939 0.914643 O\n0.409361 0.159737 0.316636 O\n0.441461 0.017233 0.229028 O\n0.468741 0.659190 0.895042 O\n0.470863 0.165182 0.044238 O\n0.446264 0.779024 0.098789 O\n0.455735 0.513702 0.502755 O\n0.486298 0.455735 0.752755 O\n0.513702 0.544265 0.252755 O\n0.544265 0.486298 0.002755 O\n0.553736 0.220976 0.598789 O\n0.529137 0.834818 0.544238 O\n0.531259 0.340810 0.395042 O\n0.558539 0.982767 0.729028 O\n0.590639 0.840263 0.816636 O\n0.601488 0.900061 0.414643 O\n0.627701 0.737777 0.329102 O\n0.659190 0.531259 0.645042 O\n0.738536 0.085346 0.142079 O\n0.737777 0.372299 0.079102 O\n0.772003 0.856859 0.903287 O\n0.775644 0.203908 0.991000 O\n0.779024 0.553736 0.848789 O\n0.786803 0.136092 0.795897 O\n0.796092 0.775644 0.241000 O\n0.819094 0.128391 0.501826 O\n0.820700 0.039751 0.342148 O\n0.834818 0.470863 0.294238 O\n0.840263 0.409361 0.566636 O\n0.856859 0.227997 0.653287 O\n0.863908 0.786803 0.045897 O\n0.871609 0.819094 0.751826 O\n0.900061 0.398512 0.164643 O\n0.914654 0.738536 0.392079 O\n0.960249 0.820700 0.592148 O\n0.982767 0.441461 0.479028 O\n",
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"volume": 1263.3428298483177,
"volume_molar": 8.645486760776476,
"formula_full": "Sn16 P16 O56",
"formula_reduced": "Sn2P2O7",
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"energy": -632.16611973,
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{
"id": "mp-1304514",
"created_at": "2022-09-04T14:43:24.857621Z",
"structure_string": "Li6 Mn4 Co2 O12\n1.0\n2.823492 0.015410 0.474409\n-1.314523 4.883486 -0.636205\n-2.823336 -0.184063 16.013403\nLi Mn Co O\n6 4 2 12\ndirect\n0.251482 0.502238 0.249869 Li\n0.748518 0.497758 0.750136 Li\n0.743183 0.487897 0.079254 Li\n0.243167 0.492502 0.579543 Li\n0.756836 0.507498 0.420462 Li\n0.256819 0.512106 0.920749 Li\n0.991894 0.987912 0.663978 Mn\n0.008069 0.012058 0.336005 Mn\n0.498308 0.995525 0.165104 Mn\n0.501694 0.004460 0.834895 Mn\n0.000000 0.000003 0.000001 Co\n0.500001 0.000003 0.499996 Co\n0.152123 0.235693 0.461309 O\n0.611830 0.229072 0.966111 O\n0.388177 0.770935 0.033896 O\n0.847880 0.764307 0.538692 O\n0.109365 0.225049 0.127169 O\n0.603158 0.218053 0.625563 O\n0.396858 0.781957 0.374433 O\n0.890636 0.774957 0.872838 O\n0.619748 0.237569 0.296118 O\n0.112476 0.233526 0.796270 O\n0.887514 0.766477 0.203733 O\n0.380265 0.762445 0.703877 O\n",
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"volume": 227.4777745256658,
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"formula_full": "Li6 Mn4 Co2 O12",
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{
"id": "mp-10260",
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"structure_string": "Ni3 Sb1\n1.0\n0.000000 2.959249 2.959249\n2.959249 0.000000 2.959249\n2.959249 2.959249 0.000000\nNi Sb\n3 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-1211595",
"created_at": "2022-09-04T14:43:24.865410Z",
"structure_string": "K2 Dy2 Mo4 O16\n1.0\n5.319376 0.000000 0.000000\n-2.620226 6.471577 0.000000\n-2.468170 -1.884960 10.314769\nK Dy Mo O\n2 2 4 16\ndirect\n0.184869 0.305010 0.051702 K\n0.815131 0.694990 0.948298 K\n0.695012 0.816189 0.562535 Dy\n0.304988 0.183811 0.437465 Dy\n0.574785 0.940384 0.218404 Mo\n0.425215 0.059616 0.781596 Mo\n0.960648 0.570873 0.331472 Mo\n0.039352 0.429127 0.668528 Mo\n0.828946 0.944950 0.374361 O\n0.171054 0.055050 0.625639 O\n0.286600 0.485252 0.567135 O\n0.713400 0.514748 0.432865 O\n0.747551 0.001365 0.096958 O\n0.252449 0.998635 0.903042 O\n0.581400 0.874626 0.749199 O\n0.418600 0.125374 0.250801 O\n0.063888 0.356594 0.307327 O\n0.936112 0.643406 0.692673 O\n0.290212 0.695139 0.152326 O\n0.709788 0.304861 0.847674 O\n0.279175 0.813840 0.416891 O\n0.720825 0.186160 0.583109 O\n0.766383 0.587735 0.181333 O\n0.233617 0.412265 0.818667 O\n",
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