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{
"id": "mp-1289694",
"created_at": "2022-09-04T14:47:08.194834Z",
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{
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"volume": 351.4757474027323,
"volume_molar": 8.140909325328685,
"formula_full": "Ca4 Nb4 Cu2 O16",
"formula_reduced": "Ca2Nb2CuO8",
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"energy": -209.17661962,
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"spacegroup": 15
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{
"id": "mp-13590",
"created_at": "2022-09-04T14:41:15.459716Z",
"structure_string": "Li1 B1 C4 N4\n1.0\n5.551195 0.000000 0.000000\n0.000000 5.551195 0.000000\n0.000000 0.000000 5.551195\nLi B C N\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 B\n0.834725 0.165275 0.165275 C\n0.165275 0.165275 0.834725 C\n0.165275 0.834725 0.165275 C\n0.834725 0.834725 0.834725 C\n0.713829 0.286171 0.286171 N\n0.286171 0.286171 0.713829 N\n0.286171 0.713829 0.286171 N\n0.713829 0.713829 0.713829 N\n",
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"formula_full": "Li1 B1 C4 N4",
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"spacegroup": 215
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{
"id": "mp-26462",
"created_at": "2022-09-04T14:46:35.763490Z",
"structure_string": "V4 P4 O20\n1.0\n10.453927 0.000000 0.000000\n0.000000 5.052360 0.000000\n0.000000 2.985225 6.657207\nV P O\n4 4 20\ndirect\n0.073544 0.426268 0.175974 V\n0.573544 0.573732 0.324026 V\n0.426456 0.426268 0.675974 V\n0.926456 0.573732 0.824026 V\n0.650520 0.216753 0.027670 P\n0.150520 0.783247 0.472330 P\n0.849480 0.216753 0.527670 P\n0.349480 0.783247 0.972330 P\n0.218888 0.632570 0.044130 O\n0.676664 0.886707 0.149167 O\n0.041127 0.276062 0.004267 O\n0.428376 0.752526 0.159833 O\n0.583397 0.344904 0.156951 O\n0.083397 0.655096 0.343049 O\n0.928376 0.247474 0.340167 O\n0.541127 0.723938 0.495733 O\n0.176664 0.113293 0.350833 O\n0.718888 0.367430 0.455870 O\n0.281112 0.632570 0.544130 O\n0.823336 0.886707 0.649167 O\n0.458873 0.276062 0.504267 O\n0.071624 0.752526 0.659833 O\n0.781112 0.367430 0.955870 O\n0.416603 0.655096 0.843049 O\n0.571624 0.247474 0.840167 O\n0.958873 0.723938 0.995733 O\n0.323336 0.113293 0.850833 O\n0.916603 0.344904 0.656951 O\n",
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"formula_full": "V4 P4 O20",
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"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:37:40.382000Z",
"spacegroup": 14
},
{
"id": "mp-1220070",
"created_at": "2022-09-04T14:46:40.702573Z",
"structure_string": "Pr2 Fe20 Si2 C1\n1.0\n-0.007134 0.018230 6.404241\n-5.020791 5.101653 3.221736\n-5.000565 -5.088585 -3.210657\nPr Fe Si C\n2 20 2 1\ndirect\n0.374185 0.751062 0.254105 Pr\n0.625815 0.248938 0.745895 Pr\n0.177378 0.582912 0.825308 Fe\n0.434427 0.323516 0.080653 Fe\n0.269773 0.419637 0.331539 Fe\n0.856203 0.832657 0.917740 Fe\n0.190933 0.167629 0.421373 Fe\n0.437518 0.919492 0.671132 Fe\n0.257873 0.675988 0.577361 Fe\n0.857249 0.078625 0.174700 Fe\n0.822622 0.417088 0.174692 Fe\n0.565573 0.676484 0.919347 Fe\n0.730227 0.580363 0.668461 Fe\n0.143797 0.167343 0.082260 Fe\n0.809067 0.832371 0.578627 Fe\n0.562482 0.080508 0.328868 Fe\n0.742127 0.324012 0.422639 Fe\n0.142751 0.921375 0.825300 Fe\n0.123082 0.248077 0.748779 Fe\n0.876918 0.751923 0.251221 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 C\n",
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{
"id": "mp-1104449",
"created_at": "2022-09-04T14:41:51.198578Z",
"structure_string": "Pr1 Mo6 S8\n1.0\n4.683965 -4.592695 0.000000\n4.683965 4.592695 0.000000\n0.180762 0.000000 6.557416\nPr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.773397 0.580816 0.436903 Mo\n0.436903 0.773397 0.580816 Mo\n0.580816 0.436903 0.773397 Mo\n0.226603 0.419184 0.563097 Mo\n0.563097 0.226603 0.419184 Mo\n0.419184 0.563097 0.226603 Mo\n0.755961 0.755961 0.755961 S\n0.244039 0.244039 0.244039 S\n0.251358 0.623990 0.873604 S\n0.873604 0.251358 0.623990 S\n0.623990 0.873604 0.251358 S\n0.748642 0.376010 0.126396 S\n0.126396 0.748642 0.376010 S\n0.376010 0.126396 0.748642 S\n",
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"density": 5.727276549090843,
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"formula_full": "Pr1 Mo6 S8",
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"spacegroup": 148
},
{
"id": "mp-36843",
"created_at": "2022-09-04T14:44:09.579469Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n2.995040 1.729194 4.890906\n3.034285 -1.722392 -4.917365\n-3.008772 5.211343 0.000009\nMn Ni O\n4 2 8\ndirect\n0.990043 0.980080 0.990040 Mn\n0.759948 0.519902 0.259951 Mn\n0.374995 0.249990 0.624997 Mn\n0.875006 0.250011 0.625003 Mn\n0.375003 0.750005 0.625002 Ni\n0.375002 0.750005 0.125003 Ni\n0.168477 0.798885 0.399443 O\n0.630403 0.798885 0.399443 O\n0.119599 0.701116 0.850558 O\n0.581521 0.701116 0.850558 O\n0.622466 0.244935 0.839787 O\n0.622466 0.244935 0.405148 O\n0.127535 0.255068 0.844854 O\n0.127535 0.255067 0.410213 O\n",
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{
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"structure_string": "Al9 Fe2 Si4 O24\n1.0\n8.389386 3.945046 0.000000\n-8.389386 3.945046 0.000000\n0.000000 0.070720 5.709927\nAl Fe Si O\n9 2 4 24\ndirect\n0.324659 0.675341 0.500000 Al\n0.323743 0.676257 0.000000 Al\n0.675341 0.324659 0.500000 Al\n0.676257 0.323743 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.674853 0.848840 0.237215 Al\n0.151160 0.325147 0.762785 Al\n0.325147 0.151160 0.762785 Al\n0.848840 0.674853 0.237215 Al\n0.617995 0.617995 0.760339 Fe\n0.382005 0.382005 0.239661 Fe\n0.701310 0.031339 0.742439 Si\n0.968661 0.298690 0.257561 Si\n0.298690 0.968661 0.257561 Si\n0.031339 0.701310 0.742439 Si\n0.911525 0.089186 0.730324 O\n0.910814 0.088475 0.269676 O\n0.088475 0.910814 0.269676 O\n0.089186 0.911525 0.730324 O\n0.376959 0.578319 0.748803 O\n0.421681 0.623041 0.251197 O\n0.623041 0.421681 0.251197 O\n0.578319 0.376959 0.748803 O\n0.767777 0.767777 0.466424 O\n0.232223 0.232223 0.533576 O\n0.743042 0.743042 0.037448 O\n0.256958 0.256958 0.962552 O\n0.581005 0.903561 0.512320 O\n0.096439 0.418995 0.487680 O\n0.585671 0.907196 0.981206 O\n0.092804 0.414329 0.018794 O\n0.418995 0.096439 0.487680 O\n0.903561 0.581005 0.512320 O\n0.414329 0.092804 0.018794 O\n0.907196 0.585671 0.981206 O\n0.728019 0.226148 0.749457 O\n0.773852 0.271981 0.250543 O\n0.271981 0.773852 0.250543 O\n0.226148 0.728019 0.749457 O\n",
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"formula_full": "Al9 Fe2 Si4 O24",
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{
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{
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{
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"structure_string": "Ba6 Ca2 Ti2 W2 O18\n1.0\n2.999501 -5.195288 0.000000\n2.999501 5.195288 0.000000\n0.000000 0.000000 14.998639\nBa Ca Ti W O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.746184 Ba\n0.000000 0.000000 0.246184 Ba\n0.666667 0.333333 0.398529 Ba\n0.333333 0.666667 0.604833 Ba\n0.333333 0.666667 0.898529 Ba\n0.666667 0.333333 0.104833 Ba\n0.000000 0.000000 0.501636 Ca\n0.000000 0.000000 0.001636 Ca\n0.666667 0.333333 0.646210 Ti\n0.333333 0.666667 0.146210 Ti\n0.333333 0.666667 0.338990 W\n0.666667 0.333333 0.838990 W\n0.517536 0.035072 0.754379 O\n0.517536 0.482464 0.754379 O\n0.964928 0.482464 0.754379 O\n0.482464 0.964928 0.254379 O\n0.482464 0.517536 0.254379 O\n0.035072 0.517536 0.254379 O\n0.822692 0.645384 0.907342 O\n0.822692 0.177308 0.907342 O\n0.354616 0.177308 0.907342 O\n0.174826 0.349653 0.092819 O\n0.174826 0.825174 0.092819 O\n0.650347 0.825174 0.092819 O\n0.177308 0.354616 0.407342 O\n0.177308 0.822692 0.407342 O\n0.645384 0.822692 0.407342 O\n0.825174 0.650347 0.592819 O\n0.825174 0.174826 0.592819 O\n0.349653 0.174826 0.592819 O\n",
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}